pentane-1,1-dithiol

C5H12S2 — CID 21192276

IUPACpentane-1,1-dithiol
SMILESCCCCC(S)S
InChIInChI=1S/C5H12S2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3
InChIKeyNCHIGRUKPIGGQF-UHFFFAOYSA-N
MW136.28 g/mol
LogP2.36
Rot. Bonds3

About pentane-1,1-dithiol

pentane-1,1-dithiol (PubChem CID 21192276) has the molecular formula C5H12S2 and a molecular weight of 136.28 g/mol. Its IUPAC name is pentane-1,1-dithiol.

Molecular Properties

Compound Namepentane-1,1-dithiol
PubChem CID21192276
Molecular FormulaC5H12S2
Molecular Weight136.28 g/mol
Exact Mass136.04
IUPAC Namepentane-1,1-dithiol
SMILESCCCCC(S)S
InChIInChI=1S/C5H12S2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3
InChIKeyNCHIGRUKPIGGQF-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.28
LogP ≤ 52.36
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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Related Compounds

azane;hexane-1,1-dithiol
CID 146444544
10-[10,10-bis(sulfanyl)decyl-decylamino]decane-1,1-dithiol
CID 160878782
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
(3S)-3-sulfanylheptan-1-ol
CID 86617942
hept-1-ene-3-thiol
CID 56998098
dodecane-6-thiol
CID 18757094
CID 136675422
CID 136675422
docosane-10,11-dithiol
CID 123269259
hexadecane-6,7-dithiol
CID 91163003
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
tributyl(methyl)phosphanium
CID 2760115
butane-1,1,4-trithiol
CID 90930217

Frequently Asked Questions

What is the IUPAC name of pentane-1,1-dithiol?
The IUPAC name of pentane-1,1-dithiol (CID 21192276) is pentane-1,1-dithiol.
What is the SMILES notation for pentane-1,1-dithiol?
The canonical SMILES for pentane-1,1-dithiol is CCCCC(S)S.
What is the InChIKey of pentane-1,1-dithiol?
The InChIKey is NCHIGRUKPIGGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3.
What are the key properties of pentane-1,1-dithiol?
pentane-1,1-dithiol has a molecular weight of 136.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1-dithiol is sourced from PubChem (CID 21192276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).