1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol

C13H18ClNOS — CID 79527980

IUPAC1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol
SMILESNc1ccc(Cl)cc1SCC1(O)CCCCC1
InChIInChI=1S/C13H18ClNOS/c14-10-4-5-11(15)12(8-10)17-9-13(16)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7,9,15H2
InChIKeyXUMQXLBXDKGNFM-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.71
Rot. Bonds3

About 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol

1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol (PubChem CID 79527980) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol
PubChem CID79527980
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol
SMILESNc1ccc(Cl)cc1SCC1(O)CCCCC1
InChIInChI=1S/C13H18ClNOS/c14-10-4-5-11(15)12(8-10)17-9-13(16)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7,9,15H2
InChIKeyXUMQXLBXDKGNFM-UHFFFAOYSA-N
XLogP3.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol (CID 79527980) is 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol is Nc1ccc(Cl)cc1SCC1(O)CCCCC1.
What is the InChIKey of 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is XUMQXLBXDKGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-10-4-5-11(15)12(8-10)17-9-13(16)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7,9,15H2.
What are the key properties of 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol?
1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 271.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 79527980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).