cyclohexane-1,2,3-trithiol

C6H12S3 — CID 20568487

IUPACcyclohexane-1,2,3-trithiol
SMILESSC1CCCC(S)C1S
InChIInChI=1S/C6H12S3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2
InChIKeyJVHVWOGHQHGPEV-UHFFFAOYSA-N
MW180.36 g/mol
LogP2.07
Rot. Bonds

About cyclohexane-1,2,3-trithiol

cyclohexane-1,2,3-trithiol (PubChem CID 20568487) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is cyclohexane-1,2,3-trithiol.

Molecular Properties

Compound Namecyclohexane-1,2,3-trithiol
PubChem CID20568487
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Namecyclohexane-1,2,3-trithiol
SMILESSC1CCCC(S)C1S
InChIInChI=1S/C6H12S3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2
InChIKeyJVHVWOGHQHGPEV-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanethiol
CID 15290
Cyclohexane-1,2-dithiol
CID 5242646
1,4-Dithiocyclohexane
CID 18172212
2,3,5,6-Tetrathiocyclohexane
CID 129677638
(1R,2R)-Cyclohexane-1,2-dithiol
CID 12371419
cis-(1R,2S)-cyclohexane-1,2-dithiol
CID 12371420
Cyclohexane-1,3,5-trithiol
CID 18538280
Cyclohexane-1,2,3,4,5,6-hexathiol
CID 19809266
Disulfanylcyclohexane
CID 20440095
Cyclohexane-1,1,4-trithiol
CID 20475186
Cyclohexane-1,2,4-trithiol
CID 21752867
Cyclohexane-1,3-dithiol
CID 21900560

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3-trithiol?
The IUPAC name of cyclohexane-1,2,3-trithiol (CID 20568487) is cyclohexane-1,2,3-trithiol.
What is the SMILES notation for cyclohexane-1,2,3-trithiol?
The canonical SMILES for cyclohexane-1,2,3-trithiol is SC1CCCC(S)C1S.
What is the InChIKey of cyclohexane-1,2,3-trithiol?
The InChIKey is JVHVWOGHQHGPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2.
What are the key properties of cyclohexane-1,2,3-trithiol?
cyclohexane-1,2,3-trithiol has a molecular weight of 180.36 g/mol, XLogP of 2.07, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3-trithiol is sourced from PubChem (CID 20568487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).