3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid

C10H13NOS3 — CID 142816806

IUPAC3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid
SMILESCc1ccc(C(CC(=O)S)N(S)S)cc1
InChIInChI=1S/C10H13NOS3/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9,14-15H,6H2,1H3,(H,12,13)
InChIKeyOOCWDKYQTVYJIF-UHFFFAOYSA-N
MW259.42 g/mol
LogP2.87
Rot. Bonds4

About 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid

3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid (PubChem CID 142816806) has the molecular formula C10H13NOS3 and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid.

Molecular Properties

Compound Name3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid
PubChem CID142816806
Molecular FormulaC10H13NOS3
Molecular Weight259.42 g/mol
Exact Mass259.02
IUPAC Name3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid
SMILESCc1ccc(C(CC(=O)S)N(S)S)cc1
InChIInChI=1S/C10H13NOS3/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9,14-15H,6H2,1H3,(H,12,13)
InChIKeyOOCWDKYQTVYJIF-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenoxyacetamide
CID 41318293
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 94219164
(2R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propan-2-ylsulfonylpropanamide
CID 94821438
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 41318325
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 45001670
N,N-diethyl-3-methyl-2-(4-methylphenyl)butanamide
CID 110316778
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489

Frequently Asked Questions

What is the IUPAC name of 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid?
The IUPAC name of 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid (CID 142816806) is 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid.
What is the SMILES notation for 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid?
The canonical SMILES for 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid is Cc1ccc(C(CC(=O)S)N(S)S)cc1.
What is the InChIKey of 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid?
The InChIKey is OOCWDKYQTVYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS3/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9,14-15H,6H2,1H3,(H,12,13).
What are the key properties of 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid?
3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid has a molecular weight of 259.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(sulfanyl)amino]-3-(4-methylphenyl)propanethioic S-acid is sourced from PubChem (CID 142816806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).