2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid

C12H15NO2S2 — CID 82177758

IUPAC2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(C(N)=S)c1)C(=O)O
InChIInChI=1S/C12H15NO2S2/c1-2-10(12(14)15)17-7-8-4-3-5-9(6-8)11(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyOJMMCQJYSXJFOY-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.42
Rot. Bonds6

About 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid

2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid (PubChem CID 82177758) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
PubChem CID82177758
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(C(N)=S)c1)C(=O)O
InChIInChI=1S/C12H15NO2S2/c1-2-10(12(14)15)17-7-8-4-3-5-9(6-8)11(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyOJMMCQJYSXJFOY-UHFFFAOYSA-N
XLogP2.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 102880302
3-(1-hydroxypropan-2-ylsulfanylmethyl)benzamide
CID 115659478
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
3-butan-2-yloxybenzenecarbothioamide
CID 43209213

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid (CID 82177758) is 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid is CCC(SCc1cccc(C(N)=S)c1)C(=O)O.
What is the InChIKey of 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is OJMMCQJYSXJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-10(12(14)15)17-7-8-4-3-5-9(6-8)11(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid?
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 269.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 82177758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).