acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane

C60H90N2O20S4 — CID 161122008

IUPACacetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane
SMILESCC.CC(=O)O.CC(=O)O.COC.COC.COC.COc1cc(N)cc(C(=O)O)c1OC.COc1cc(S)cc(C(=O)O)c1OC.COc1cc(S)cc(C)c1OC.COc1ccc(N)cc1.COc1ccc(S)cc1.COc1ccc(S)cc1
InChIInChI=1S/C9H11NO4.C9H10O4S.C9H12O2S.C7H9NO.2C7H8OS.2C2H4O2.3C2H6O.C2H6/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2;1-12-7-4-5(14)3-6(9(10)11)8(7)13-2;1-6-4-7(12)5-8(10-2)9(6)11-3;1-9-7-4-2-6(8)3-5-7;2*1-8-6-2-4-7(9)5-3-6;2*1-2(3)4;3*1-3-2;1-2/h3-4H,10H2,1-2H3,(H,11,12);3-4,14H,1-2H3,(H,10,11);4-5,12H,1-3H3;2-5H,8H2,1H3;2*2-5,9H,1H3;2*1H3,(H,3,4);3*1-2H3;1-2H3
InChIKeyPEYNIKFIXPCSSS-UHFFFAOYSA-N
MW1287.64 g/mol
LogP12.22
Rot. Bonds11

About acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane

acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane (PubChem CID 161122008) has the molecular formula C60H90N2O20S4 and a molecular weight of 1287.64 g/mol. Its IUPAC name is acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane.

Molecular Properties

Compound Nameacetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane
PubChem CID161122008
Molecular FormulaC60H90N2O20S4
Molecular Weight1287.64 g/mol
Exact Mass1286.50
IUPAC Nameacetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane
SMILESCC.CC(=O)O.CC(=O)O.COC.COC.COC.COc1cc(N)cc(C(=O)O)c1OC.COc1cc(S)cc(C(=O)O)c1OC.COc1cc(S)cc(C)c1OC.COc1ccc(N)cc1.COc1ccc(S)cc1.COc1ccc(S)cc1
InChIInChI=1S/C9H11NO4.C9H10O4S.C9H12O2S.C7H9NO.2C7H8OS.2C2H4O2.3C2H6O.C2H6/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2;1-12-7-4-5(14)3-6(9(10)11)8(7)13-2;1-6-4-7(12)5-8(10-2)9(6)11-3;1-9-7-4-2-6(8)3-5-7;2*1-8-6-2-4-7(9)5-3-6;2*1-2(3)4;3*1-3-2;1-2/h3-4H,10H2,1-2H3,(H,11,12);3-4,14H,1-2H3,(H,10,11);4-5,12H,1-3H3;2-5H,8H2,1H3;2*2-5,9H,1H3;2*1H3,(H,3,4);3*1-2H3;1-2H3
InChIKeyPEYNIKFIXPCSSS-UHFFFAOYSA-N
XLogP12.22
TPSA312.00 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.64
LogP ≤ 512.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane with MolForge

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Related Compounds

1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
CID 82107051
ethane;4-methoxyaniline
CID 144603339
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
1-(2,3-dimethoxy-5-methylphenyl)ethanone;ethane
CID 144776470
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
1-(6-methoxy-4-methylquinolin-2-yl)ethanone
CID 82576202
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane?
The IUPAC name of acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane (CID 161122008) is acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane.
What is the SMILES notation for acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane?
The canonical SMILES for acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane is CC.CC(=O)O.CC(=O)O.COC.COC.COC.COc1cc(N)cc(C(=O)O)c1OC.COc1cc(S)cc(C(=O)O)c1OC.COc1cc(S)cc(C)c1OC.COc1ccc(N)cc1.COc1ccc(S)cc1.COc1ccc(S)cc1.
What is the InChIKey of acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane?
The InChIKey is PEYNIKFIXPCSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C9H10O4S.C9H12O2S.C7H9NO.2C7H8OS.2C2H4O2.3C2H6O.C2H6/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2;1-12-7-4-5(14)3-6(9(10)11)8(7)13-2;1-6-4-7(12)5-8(10-2)9(6)11-3;1-9-7-4-2-6(8)3-5-7;2*1-8-6-2-4-7(9)5-3-6;2*1-2(3)4;3*1-3-2;1-2/h3-4H,10H2,1-2H3,(H,11,12);3-4,14H,1-2H3,(H,10,11);4-5,12H,1-3H3;2-5H,8H2,1H3;2*2-5,9H,1H3;2*1H3,(H,3,4);3*1-2H3;1-2H3.
What are the key properties of acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane?
acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane has a molecular weight of 1287.64 g/mol, XLogP of 12.22, 11 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-amino-2,3-dimethoxybenzoic acid;3,4-dimethoxy-5-methylbenzenethiol;2,3-dimethoxy-5-sulfanylbenzoic acid;ethane;4-methoxyaniline;bis(4-methoxybenzenethiol);methoxymethane is sourced from PubChem (CID 161122008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).