pentane-1,2,5-trithiol

C5H12S3 — CID 87093666

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

About pentane-1,2,5-trithiol

pentane-1,2,5-trithiol (PubChem CID 87093666) has the molecular formula C5H12S3 and a molecular weight of 168.35 g/mol. Its IUPAC name is pentane-1,2,5-trithiol.

Molecular Properties

Compound Namepentane-1,2,5-trithiol
PubChem CID87093666
Molecular FormulaC5H12S3
Molecular Weight168.35 g/mol
Exact Mass168.01
IUPAC Namepentane-1,2,5-trithiol
SMILESSCCCC(S)CS
InChIInChI=1S/C5H12S3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2
InChIKeyPCLYNGPHRCACSA-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

undecane-1,4,8,11-tetrathiol
CID 57041789
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589
5-aminopentane-1,2-dithiol
CID 166165559
butane-1,1,4-trithiol
CID 90930217
decane-1,2-dithiol
CID 11229528
5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
CID 175084958
4,7-bis(sulfanyl)heptanoic acid
CID 87537007
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
CID 21488227
tetratriacontane-1,17-dithiol
CID 57207387
pentane-1,3,5-trithiol
CID 19807040
4-(methylamino)butane-1,2-dithiol
CID 89300399

Frequently Asked Questions

What is the IUPAC name of pentane-1,2,5-trithiol?
The IUPAC name of pentane-1,2,5-trithiol (CID 87093666) is pentane-1,2,5-trithiol.
What is the SMILES notation for pentane-1,2,5-trithiol?
The canonical SMILES for pentane-1,2,5-trithiol is SCCCC(S)CS.
What is the InChIKey of pentane-1,2,5-trithiol?
The InChIKey is PCLYNGPHRCACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2.
What are the key properties of pentane-1,2,5-trithiol?
pentane-1,2,5-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-1,2,5-trithiol is sourced from PubChem (CID 87093666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).