5-methylcyclooctane-1-thiol

C9H18S — CID 71417831

IUPAC5-methylcyclooctane-1-thiol
SMILESCC1CCCC(S)CCC1
InChIInChI=1S/C9H18S/c1-8-4-2-6-9(10)7-3-5-8/h8-10H,2-7H2,1H3
InChIKeyGXGHSSKCOKHRHZ-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.28
Rot. Bonds

About 5-methylcyclooctane-1-thiol

5-methylcyclooctane-1-thiol (PubChem CID 71417831) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 5-methylcyclooctane-1-thiol.

Molecular Properties

Compound Name5-methylcyclooctane-1-thiol
PubChem CID71417831
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name5-methylcyclooctane-1-thiol
SMILESCC1CCCC(S)CCC1
InChIInChI=1S/C9H18S/c1-8-4-2-6-9(10)7-3-5-8/h8-10H,2-7H2,1H3
InChIKeyGXGHSSKCOKHRHZ-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.28
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-methylcyclooctane-1-thiol?
The IUPAC name of 5-methylcyclooctane-1-thiol (CID 71417831) is 5-methylcyclooctane-1-thiol.
What is the SMILES notation for 5-methylcyclooctane-1-thiol?
The canonical SMILES for 5-methylcyclooctane-1-thiol is CC1CCCC(S)CCC1.
What is the InChIKey of 5-methylcyclooctane-1-thiol?
The InChIKey is GXGHSSKCOKHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-8-4-2-6-9(10)7-3-5-8/h8-10H,2-7H2,1H3.
What are the key properties of 5-methylcyclooctane-1-thiol?
5-methylcyclooctane-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclooctane-1-thiol is sourced from PubChem (CID 71417831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).