(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate

C21H28O7S3 — CID 158607964

IUPAC(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(CO)c(OC)c(OC)c1.COc1cc(S)cc(CO)c1OC
InChIInChI=1S/C12H16O4S2.C9H12O3S/c1-4-16-12(17)18-9-5-8(7-13)11(15-3)10(6-9)14-2;1-11-8-4-7(13)3-6(5-10)9(8)12-2/h5-6,13H,4,7H2,1-3H3;3-4,10,13H,5H2,1-2H3
InChIKeyHWLXDVNILBMHPG-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.09
Rot. Bonds8

About (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate

(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate (PubChem CID 158607964) has the molecular formula C21H28O7S3 and a molecular weight of 488.65 g/mol. Its IUPAC name is (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate.

Molecular Properties

Compound Name(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate
PubChem CID158607964
Molecular FormulaC21H28O7S3
Molecular Weight488.65 g/mol
Exact Mass488.10
IUPAC Name(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(CO)c(OC)c(OC)c1.COc1cc(S)cc(CO)c1OC
InChIInChI=1S/C12H16O4S2.C9H12O3S/c1-4-16-12(17)18-9-5-8(7-13)11(15-3)10(6-9)14-2;1-11-8-4-7(13)3-6(5-10)9(8)12-2/h5-6,13H,4,7H2,1-3H3;3-4,10,13H,5H2,1-2H3
InChIKeyHWLXDVNILBMHPG-UHFFFAOYSA-N
XLogP4.09
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
CID 101173799
O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate
CID 58360131
O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
CID 174536699
(5-ethenyl-2,3-dimethoxyphenyl)methanol
CID 170419069
[5-(difluoromethyl)-2,3-dimethoxyphenyl]methanol
CID 84683414
[2-(hydroxymethyl)-3,4,5-trimethoxyphenyl]methanol
CID 71399833
O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
CID 3088350
(5-fluoro-2-methoxy-3-methylphenyl)methanol
CID 84653739
[3,5-bis(hydroxymethyl)-4-methoxyphenyl]methanol
CID 154087943
ethane;5-ethylsulfanyl-1,2,3-trimethoxybenzene
CID 143026754
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate?
The IUPAC name of (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate (CID 158607964) is (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate.
What is the SMILES notation for (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate?
The canonical SMILES for (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate is CCOC(=S)Sc1cc(CO)c(OC)c(OC)c1.COc1cc(S)cc(CO)c1OC.
What is the InChIKey of (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate?
The InChIKey is HWLXDVNILBMHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2.C9H12O3S/c1-4-16-12(17)18-9-5-8(7-13)11(15-3)10(6-9)14-2;1-11-8-4-7(13)3-6(5-10)9(8)12-2/h5-6,13H,4,7H2,1-3H3;3-4,10,13H,5H2,1-2H3.
What are the key properties of (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate?
(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate has a molecular weight of 488.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate is sourced from PubChem (CID 158607964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).