1-ethylcyclohexane-1,2-dithiol

C8H16S2 — CID 87150562

IUPAC1-ethylcyclohexane-1,2-dithiol
SMILESCCC1(S)CCCCC1S
InChIInChI=1S/C8H16S2/c1-2-8(10)6-4-3-5-7(8)9/h7,9-10H,2-6H2,1H3
InChIKeyPSSHPVCYZIHSIL-UHFFFAOYSA-N
MW176.35 g/mol
LogP2.94
Rot. Bonds1

About 1-ethylcyclohexane-1,2-dithiol

1-ethylcyclohexane-1,2-dithiol (PubChem CID 87150562) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 1-ethylcyclohexane-1,2-dithiol.

Molecular Properties

Compound Name1-ethylcyclohexane-1,2-dithiol
PubChem CID87150562
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name1-ethylcyclohexane-1,2-dithiol
SMILESCCC1(S)CCCCC1S
InChIInChI=1S/C8H16S2/c1-2-8(10)6-4-3-5-7(8)9/h7,9-10H,2-6H2,1H3
InChIKeyPSSHPVCYZIHSIL-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-ethylcyclohexane-1,2-dithiol?
The IUPAC name of 1-ethylcyclohexane-1,2-dithiol (CID 87150562) is 1-ethylcyclohexane-1,2-dithiol.
What is the SMILES notation for 1-ethylcyclohexane-1,2-dithiol?
The canonical SMILES for 1-ethylcyclohexane-1,2-dithiol is CCC1(S)CCCCC1S.
What is the InChIKey of 1-ethylcyclohexane-1,2-dithiol?
The InChIKey is PSSHPVCYZIHSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-2-8(10)6-4-3-5-7(8)9/h7,9-10H,2-6H2,1H3.
What are the key properties of 1-ethylcyclohexane-1,2-dithiol?
1-ethylcyclohexane-1,2-dithiol has a molecular weight of 176.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylcyclohexane-1,2-dithiol is sourced from PubChem (CID 87150562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).