(5-methyl-2-propan-2-ylcyclohexyl)methanethiol

C11H22S — CID 18786811

IUPAC(5-methyl-2-propan-2-ylcyclohexyl)methanethiol
SMILESCC1CCC(C(C)C)C(CS)C1
InChIInChI=1S/C11H22S/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-12H,4-7H2,1-3H3
InChIKeyCQBKWFBPRMPTEF-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.62
Rot. Bonds2

About (5-methyl-2-propan-2-ylcyclohexyl)methanethiol

(5-methyl-2-propan-2-ylcyclohexyl)methanethiol (PubChem CID 18786811) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl)methanethiol.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl)methanethiol
PubChem CID18786811
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl)methanethiol
SMILESCC1CCC(C(C)C)C(CS)C1
InChIInChI=1S/C11H22S/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-12H,4-7H2,1-3H3
InChIKeyCQBKWFBPRMPTEF-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.62
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 (5-methyl-2-propan-2-ylcyclohexyl)methanethiol?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl)methanethiol (CID 18786811) is (5-methyl-2-propan-2-ylcyclohexyl)methanethiol.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl)methanethiol?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl)methanethiol is CC1CCC(C(C)C)C(CS)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl)methanethiol?
The InChIKey is CQBKWFBPRMPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-12H,4-7H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl)methanethiol?
(5-methyl-2-propan-2-ylcyclohexyl)methanethiol has a molecular weight of 186.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl)methanethiol is sourced from PubChem (CID 18786811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).