1-methylidene-4-(sulfanyloxymethyl)cyclohexane

C8H14OS — CID 139571178

IUPAC1-methylidene-4-(sulfanyloxymethyl)cyclohexane
SMILESC=C1CCC(COS)CC1
InChIInChI=1S/C8H14OS/c1-7-2-4-8(5-3-7)6-9-10/h8,10H,1-6H2
InChIKeyQVQJMBRJGIDDNR-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.59
Rot. Bonds2

About 1-methylidene-4-(sulfanyloxymethyl)cyclohexane

1-methylidene-4-(sulfanyloxymethyl)cyclohexane (PubChem CID 139571178) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-methylidene-4-(sulfanyloxymethyl)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(sulfanyloxymethyl)cyclohexane
PubChem CID139571178
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-methylidene-4-(sulfanyloxymethyl)cyclohexane
SMILESC=C1CCC(COS)CC1
InChIInChI=1S/C8H14OS/c1-7-2-4-8(5-3-7)6-9-10/h8,10H,1-6H2
InChIKeyQVQJMBRJGIDDNR-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(sulfanyloxymethyl)cyclohexane?
The IUPAC name of 1-methylidene-4-(sulfanyloxymethyl)cyclohexane (CID 139571178) is 1-methylidene-4-(sulfanyloxymethyl)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(sulfanyloxymethyl)cyclohexane?
The canonical SMILES for 1-methylidene-4-(sulfanyloxymethyl)cyclohexane is C=C1CCC(COS)CC1.
What is the InChIKey of 1-methylidene-4-(sulfanyloxymethyl)cyclohexane?
The InChIKey is QVQJMBRJGIDDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-7-2-4-8(5-3-7)6-9-10/h8,10H,1-6H2.
What are the key properties of 1-methylidene-4-(sulfanyloxymethyl)cyclohexane?
1-methylidene-4-(sulfanyloxymethyl)cyclohexane has a molecular weight of 158.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(sulfanyloxymethyl)cyclohexane is sourced from PubChem (CID 139571178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).