5-(dimethylaminosulfanyl)-2-methylbenzoic acid

C10H13NO2S — CID 162730846

IUPAC5-(dimethylaminosulfanyl)-2-methylbenzoic acid
SMILESCc1ccc(SN(C)C)cc1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7-4-5-8(14-11(2)3)6-9(7)10(12)13/h4-6H,1-3H3,(H,12,13)
InChIKeyJWTMISCRPCQTQU-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.26
Rot. Bonds3

About 5-(dimethylaminosulfanyl)-2-methylbenzoic acid

5-(dimethylaminosulfanyl)-2-methylbenzoic acid (PubChem CID 162730846) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-(dimethylaminosulfanyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(dimethylaminosulfanyl)-2-methylbenzoic acid
PubChem CID162730846
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name5-(dimethylaminosulfanyl)-2-methylbenzoic acid
SMILESCc1ccc(SN(C)C)cc1C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7-4-5-8(14-11(2)3)6-9(7)10(12)13/h4-6H,1-3H3,(H,12,13)
InChIKeyJWTMISCRPCQTQU-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylaminosulfanyl)-2-methylbenzoic acid?
The IUPAC name of 5-(dimethylaminosulfanyl)-2-methylbenzoic acid (CID 162730846) is 5-(dimethylaminosulfanyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(dimethylaminosulfanyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(dimethylaminosulfanyl)-2-methylbenzoic acid is Cc1ccc(SN(C)C)cc1C(=O)O.
What is the InChIKey of 5-(dimethylaminosulfanyl)-2-methylbenzoic acid?
The InChIKey is JWTMISCRPCQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7-4-5-8(14-11(2)3)6-9(7)10(12)13/h4-6H,1-3H3,(H,12,13).
What are the key properties of 5-(dimethylaminosulfanyl)-2-methylbenzoic acid?
5-(dimethylaminosulfanyl)-2-methylbenzoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminosulfanyl)-2-methylbenzoic acid is sourced from PubChem (CID 162730846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).