(2,6,6-trimethylcyclohexen-1-yl)methanethiol

C10H18S — CID 89119996

IUPAC(2,6,6-trimethylcyclohexen-1-yl)methanethiol
SMILESCC1=C(CS)C(C)(C)CCC1
InChIInChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3
InChIKeyJXWVVHFLOFQQBQ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.44
Rot. Bonds1

About (2,6,6-trimethylcyclohexen-1-yl)methanethiol

(2,6,6-trimethylcyclohexen-1-yl)methanethiol (PubChem CID 89119996) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (2,6,6-trimethylcyclohexen-1-yl)methanethiol.

Molecular Properties

Compound Name(2,6,6-trimethylcyclohexen-1-yl)methanethiol
PubChem CID89119996
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(2,6,6-trimethylcyclohexen-1-yl)methanethiol
SMILESCC1=C(CS)C(C)(C)CCC1
InChIInChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3
InChIKeyJXWVVHFLOFQQBQ-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethylcyclohexen-1-yl)methanethiol?
The IUPAC name of (2,6,6-trimethylcyclohexen-1-yl)methanethiol (CID 89119996) is (2,6,6-trimethylcyclohexen-1-yl)methanethiol.
What is the SMILES notation for (2,6,6-trimethylcyclohexen-1-yl)methanethiol?
The canonical SMILES for (2,6,6-trimethylcyclohexen-1-yl)methanethiol is CC1=C(CS)C(C)(C)CCC1.
What is the InChIKey of (2,6,6-trimethylcyclohexen-1-yl)methanethiol?
The InChIKey is JXWVVHFLOFQQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3.
What are the key properties of (2,6,6-trimethylcyclohexen-1-yl)methanethiol?
(2,6,6-trimethylcyclohexen-1-yl)methanethiol has a molecular weight of 170.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethylcyclohexen-1-yl)methanethiol is sourced from PubChem (CID 89119996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).