2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid

C15H21NO3S — CID 106137636

IUPAC2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NCC2CCC(O)CC2)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-20-13-4-2-3-12(14(13)15(18)19)16-9-10-5-7-11(17)8-6-10/h2-4,10-11,16-17H,5-9H2,1H3,(H,18,19)
InChIKeyORBSJJGTUBNGDE-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.07
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid

2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid (PubChem CID 106137636) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
PubChem CID106137636
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NCC2CCC(O)CC2)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-20-13-4-2-3-12(14(13)15(18)19)16-9-10-5-7-11(17)8-6-10/h2-4,10-11,16-17H,5-9H2,1H3,(H,18,19)
InChIKeyORBSJJGTUBNGDE-UHFFFAOYSA-N
XLogP3.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid (CID 106137636) is 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid is CSc1cccc(NCC2CCC(O)CC2)c1C(=O)O.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid?
The InChIKey is ORBSJJGTUBNGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-20-13-4-2-3-12(14(13)15(18)19)16-9-10-5-7-11(17)8-6-10/h2-4,10-11,16-17H,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid?
2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 106137636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).