1-cyclohexylbutane-1,1-dithiol

C10H20S2 — CID 175490889

IUPAC1-cyclohexylbutane-1,1-dithiol
SMILESCCCC(S)(S)C1CCCCC1
InChIInChI=1S/C10H20S2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h9,11-12H,2-8H2,1H3
InChIKeyIXRXWXQXACVGQM-UHFFFAOYSA-N
MW204.40 g/mol
LogP3.92
Rot. Bonds3

About 1-cyclohexylbutane-1,1-dithiol

1-cyclohexylbutane-1,1-dithiol (PubChem CID 175490889) has the molecular formula C10H20S2 and a molecular weight of 204.40 g/mol. Its IUPAC name is 1-cyclohexylbutane-1,1-dithiol.

Molecular Properties

Compound Name1-cyclohexylbutane-1,1-dithiol
PubChem CID175490889
Molecular FormulaC10H20S2
Molecular Weight204.40 g/mol
Exact Mass204.10
IUPAC Name1-cyclohexylbutane-1,1-dithiol
SMILESCCCC(S)(S)C1CCCCC1
InChIInChI=1S/C10H20S2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h9,11-12H,2-8H2,1H3
InChIKeyIXRXWXQXACVGQM-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylbutane-1,1-dithiol?
The IUPAC name of 1-cyclohexylbutane-1,1-dithiol (CID 175490889) is 1-cyclohexylbutane-1,1-dithiol.
What is the SMILES notation for 1-cyclohexylbutane-1,1-dithiol?
The canonical SMILES for 1-cyclohexylbutane-1,1-dithiol is CCCC(S)(S)C1CCCCC1.
What is the InChIKey of 1-cyclohexylbutane-1,1-dithiol?
The InChIKey is IXRXWXQXACVGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h9,11-12H,2-8H2,1H3.
What are the key properties of 1-cyclohexylbutane-1,1-dithiol?
1-cyclohexylbutane-1,1-dithiol has a molecular weight of 204.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylbutane-1,1-dithiol is sourced from PubChem (CID 175490889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).