1,1-bis(sulfanyl)prop-2-en-1-ol

C3H6OS2 — CID 123602556

IUPAC1,1-bis(sulfanyl)prop-2-en-1-ol
SMILESC=CC(O)(S)S
InChIInChI=1S/C3H6OS2/c1-2-3(4,5)6/h2,4-6H,1H2
InChIKeyLTDBYIIOFUXIEY-UHFFFAOYSA-N
MW122.21 g/mol
LogP0.68
Rot. Bonds1

About 1,1-bis(sulfanyl)prop-2-en-1-ol

1,1-bis(sulfanyl)prop-2-en-1-ol (PubChem CID 123602556) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1,1-bis(sulfanyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1,1-bis(sulfanyl)prop-2-en-1-ol
PubChem CID123602556
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Name1,1-bis(sulfanyl)prop-2-en-1-ol
SMILESC=CC(O)(S)S
InChIInChI=1S/C3H6OS2/c1-2-3(4,5)6/h2,4-6H,1H2
InChIKeyLTDBYIIOFUXIEY-UHFFFAOYSA-N
XLogP0.68
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 50.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-bis(sulfanyl)prop-2-enylsulfanyl]prop-2-ene-1,1-dithiol
CID 87210798
3-methylhexa-1,5-diene-3-thiol
CID 123943954
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031
3-(trifluoromethyl)penta-1,4-dien-3-ol
CID 169094405
1-amino-1-(1-amino-1-hydroxyprop-2-enoxy)prop-2-en-1-ol
CID 88639905
2-ethenylpropane-1,2,3-triol
CID 130123389
2-ethenyl-2-hydroxypent-4-enal
CID 173106151
3-ethylpenta-1,4-dien-3-ol
CID 131852756
2,2-bis(prop-2-enyl)pent-4-ene-1,1,1-triol
CID 155341339
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-ol;yttrium
CID 59893076

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(sulfanyl)prop-2-en-1-ol?
The IUPAC name of 1,1-bis(sulfanyl)prop-2-en-1-ol (CID 123602556) is 1,1-bis(sulfanyl)prop-2-en-1-ol.
What is the SMILES notation for 1,1-bis(sulfanyl)prop-2-en-1-ol?
The canonical SMILES for 1,1-bis(sulfanyl)prop-2-en-1-ol is C=CC(O)(S)S.
What is the InChIKey of 1,1-bis(sulfanyl)prop-2-en-1-ol?
The InChIKey is LTDBYIIOFUXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2/c1-2-3(4,5)6/h2,4-6H,1H2.
What are the key properties of 1,1-bis(sulfanyl)prop-2-en-1-ol?
1,1-bis(sulfanyl)prop-2-en-1-ol has a molecular weight of 122.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanyl)prop-2-en-1-ol is sourced from PubChem (CID 123602556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).