(3-cyclohexylphenyl)methanethiol

C13H18S — CID 22000684

IUPAC(3-cyclohexylphenyl)methanethiol
SMILESSCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H18S/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2
InChIKeyOOQLTMMDUDZWOQ-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.16
Rot. Bonds2

About (3-cyclohexylphenyl)methanethiol

(3-cyclohexylphenyl)methanethiol (PubChem CID 22000684) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is (3-cyclohexylphenyl)methanethiol.

Molecular Properties

Compound Name(3-cyclohexylphenyl)methanethiol
PubChem CID22000684
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name(3-cyclohexylphenyl)methanethiol
SMILESSCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H18S/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2
InChIKeyOOQLTMMDUDZWOQ-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylphenyl)methanethiol?
The IUPAC name of (3-cyclohexylphenyl)methanethiol (CID 22000684) is (3-cyclohexylphenyl)methanethiol.
What is the SMILES notation for (3-cyclohexylphenyl)methanethiol?
The canonical SMILES for (3-cyclohexylphenyl)methanethiol is SCc1cccc(C2CCCCC2)c1.
What is the InChIKey of (3-cyclohexylphenyl)methanethiol?
The InChIKey is OOQLTMMDUDZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2.
What are the key properties of (3-cyclohexylphenyl)methanethiol?
(3-cyclohexylphenyl)methanethiol has a molecular weight of 206.35 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylphenyl)methanethiol is sourced from PubChem (CID 22000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).