3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane

C12H19NO2S3 — CID 142816816

IUPAC3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane
SMILESCC.COc1ccc(C(CC(=O)S)N(S)S)cc1
InChIInChI=1S/C10H13NO2S3.C2H6/c1-13-8-4-2-7(3-5-8)9(11(15)16)6-10(12)14;1-2/h2-5,9,15-16H,6H2,1H3,(H,12,14);1-2H3
InChIKeyMURIOQMLPQUYPV-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.60
Rot. Bonds5

About 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane

3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane (PubChem CID 142816816) has the molecular formula C12H19NO2S3 and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane.

Molecular Properties

Compound Name3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane
PubChem CID142816816
Molecular FormulaC12H19NO2S3
Molecular Weight305.49 g/mol
Exact Mass305.06
IUPAC Name3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane
SMILESCC.COc1ccc(C(CC(=O)S)N(S)S)cc1
InChIInChI=1S/C10H13NO2S3.C2H6/c1-13-8-4-2-7(3-5-8)9(11(15)16)6-10(12)14;1-2/h2-5,9,15-16H,6H2,1H3,(H,12,14);1-2H3
InChIKeyMURIOQMLPQUYPV-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 41318325
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110302061
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 91392948
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
CID 140565006
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022

Frequently Asked Questions

What is the IUPAC name of 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane?
The IUPAC name of 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane (CID 142816816) is 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane.
What is the SMILES notation for 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane?
The canonical SMILES for 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane is CC.COc1ccc(C(CC(=O)S)N(S)S)cc1.
What is the InChIKey of 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane?
The InChIKey is MURIOQMLPQUYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S3.C2H6/c1-13-8-4-2-7(3-5-8)9(11(15)16)6-10(12)14;1-2/h2-5,9,15-16H,6H2,1H3,(H,12,14);1-2H3.
What are the key properties of 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane?
3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane has a molecular weight of 305.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(sulfanyl)amino]-3-(4-methoxyphenyl)propanethioic S-acid;ethane is sourced from PubChem (CID 142816816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).