butane-1,1,4-trithiol

C4H10S3 — CID 90930217

IUPACbutane-1,1,4-trithiol
SMILESSCCCC(S)S
InChIInChI=1S/C4H10S3/c5-3-1-2-4(6)7/h4-7H,1-3H2
InChIKeyHHJIYLFYCBIHJQ-UHFFFAOYSA-N
MW154.32 g/mol
LogP1.88
Rot. Bonds3

About butane-1,1,4-trithiol

butane-1,1,4-trithiol (PubChem CID 90930217) has the molecular formula C4H10S3 and a molecular weight of 154.32 g/mol. Its IUPAC name is butane-1,1,4-trithiol.

Molecular Properties

Compound Namebutane-1,1,4-trithiol
PubChem CID90930217
Molecular FormulaC4H10S3
Molecular Weight154.32 g/mol
Exact Mass153.99
IUPAC Namebutane-1,1,4-trithiol
SMILESSCCCC(S)S
InChIInChI=1S/C4H10S3/c5-3-1-2-4(6)7/h4-7H,1-3H2
InChIKeyHHJIYLFYCBIHJQ-UHFFFAOYSA-N
XLogP1.88
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

undecane-1,4,8,11-tetrathiol
CID 57041789
pentane-1,2,5-trithiol
CID 87093666
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589
4-(sulfanylmethyl)pentane-1,1,5-trithiol
CID 90803732
pentane-1,1-dithiol
CID 21192276
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
azane;hexane-1,1-dithiol
CID 146444544
4-fluoropentane-1-thiol
CID 87282782
4-aminopentane-1-thiol;ethane
CID 142392337
nonane-1,8-dithiol
CID 151049978
1-aminopentane-1,5-dithiol;hydroiodide
CID 175503451
1-aminopentane-1,5-dithiol;hydrochloride
CID 175503443

Frequently Asked Questions

What is the IUPAC name of butane-1,1,4-trithiol?
The IUPAC name of butane-1,1,4-trithiol (CID 90930217) is butane-1,1,4-trithiol.
What is the SMILES notation for butane-1,1,4-trithiol?
The canonical SMILES for butane-1,1,4-trithiol is SCCCC(S)S.
What is the InChIKey of butane-1,1,4-trithiol?
The InChIKey is HHJIYLFYCBIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S3/c5-3-1-2-4(6)7/h4-7H,1-3H2.
What are the key properties of butane-1,1,4-trithiol?
butane-1,1,4-trithiol has a molecular weight of 154.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,4-trithiol is sourced from PubChem (CID 90930217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).