pentane-1,3,5-trithiol

C5H12S3 — CID 19807040

IUPACpentane-1,3,5-trithiol
SMILESSCCC(S)CCS
InChIInChI=1S/C5H12S3/c6-3-1-5(8)2-4-7/h5-8H,1-4H2
InChIKeyWIHCRGKZMVLHIN-UHFFFAOYSA-N
MW168.35 g/mol
LogP1.92
Rot. Bonds4

About pentane-1,3,5-trithiol

pentane-1,3,5-trithiol (PubChem CID 19807040) has the molecular formula C5H12S3 and a molecular weight of 168.35 g/mol. Its IUPAC name is pentane-1,3,5-trithiol.

Molecular Properties

Compound Namepentane-1,3,5-trithiol
PubChem CID19807040
Molecular FormulaC5H12S3
Molecular Weight168.35 g/mol
Exact Mass168.01
IUPAC Namepentane-1,3,5-trithiol
SMILESSCCC(S)CCS
InChIInChI=1S/C5H12S3/c6-3-1-5(8)2-4-7/h5-8H,1-4H2
InChIKeyWIHCRGKZMVLHIN-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.35
LogP ≤ 51.92
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

7-aminoheptane-1,3-dithiol
CID 167040747
undecane-1,4,8,11-tetrathiol
CID 57041789
hexane-1,3,4,6-tetrathiol
CID 57180046
butane-1,3-dithiol
CID 520119
butane-1,1,2,4-tetrathiol
CID 18963173
heptadecane-1,3,6,6,9,9,17-heptathiol
CID 141396843
4-(aminomethyl)octane-1,3,6,8-tetrathiol
CID 175508393
pentane-1,2,5-trithiol
CID 87093666
1,4-bis(sulfanyl)butane-1,2-diol
CID 22316279
heptane-4-thiol
CID 12627260
tetratriacontane-1,17-dithiol
CID 57207387
4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
CID 57273121

Frequently Asked Questions

What is the IUPAC name of pentane-1,3,5-trithiol?
The IUPAC name of pentane-1,3,5-trithiol (CID 19807040) is pentane-1,3,5-trithiol.
What is the SMILES notation for pentane-1,3,5-trithiol?
The canonical SMILES for pentane-1,3,5-trithiol is SCCC(S)CCS.
What is the InChIKey of pentane-1,3,5-trithiol?
The InChIKey is WIHCRGKZMVLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S3/c6-3-1-5(8)2-4-7/h5-8H,1-4H2.
What are the key properties of pentane-1,3,5-trithiol?
pentane-1,3,5-trithiol has a molecular weight of 168.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,3,5-trithiol is sourced from PubChem (CID 19807040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).