5,5-bis(sulfanyl)pentan-1-ol

C5H12OS2 — CID 57005113

IUPAC5,5-bis(sulfanyl)pentan-1-ol
SMILESOCCCCC(S)S
InChIInChI=1S/C5H12OS2/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyBRKKSTYEHZAACK-UHFFFAOYSA-N
MW152.28 g/mol
LogP1.33
Rot. Bonds4

About 5,5-bis(sulfanyl)pentan-1-ol

5,5-bis(sulfanyl)pentan-1-ol (PubChem CID 57005113) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 5,5-bis(sulfanyl)pentan-1-ol.

Molecular Properties

Compound Name5,5-bis(sulfanyl)pentan-1-ol
PubChem CID57005113
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name5,5-bis(sulfanyl)pentan-1-ol
SMILESOCCCCC(S)S
InChIInChI=1S/C5H12OS2/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyBRKKSTYEHZAACK-UHFFFAOYSA-N
XLogP1.33
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-sulfanylpentane-1,5-diol
CID 57040423
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
6-sulfanylhexane-1,5-diol
CID 87070594
5-chlorononane-1,9-diol
CID 87402424
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514
tridecane-1,4,5,13-tetrol
CID 57164237
tridecane-1,4,13-triol
CID 90439734
8,8-dibromooctan-1-ol
CID 87333664
azane;hexane-1,1-dithiol
CID 146444544

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(sulfanyl)pentan-1-ol?
The IUPAC name of 5,5-bis(sulfanyl)pentan-1-ol (CID 57005113) is 5,5-bis(sulfanyl)pentan-1-ol.
What is the SMILES notation for 5,5-bis(sulfanyl)pentan-1-ol?
The canonical SMILES for 5,5-bis(sulfanyl)pentan-1-ol is OCCCCC(S)S.
What is the InChIKey of 5,5-bis(sulfanyl)pentan-1-ol?
The InChIKey is BRKKSTYEHZAACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c6-4-2-1-3-5(7)8/h5-8H,1-4H2.
What are the key properties of 5,5-bis(sulfanyl)pentan-1-ol?
5,5-bis(sulfanyl)pentan-1-ol has a molecular weight of 152.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(sulfanyl)pentan-1-ol is sourced from PubChem (CID 57005113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).