4-phenyl-2-sulfanylbut-3-en-1-ol

C10H12OS — CID 57241408

IUPAC4-phenyl-2-sulfanylbut-3-en-1-ol
SMILESOCC(S)C=Cc1ccccc1
InChIInChI=1S/C10H12OS/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10-12H,8H2
InChIKeyMVNSZEFARLOCAS-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.99
Rot. Bonds3

About 4-phenyl-2-sulfanylbut-3-en-1-ol

4-phenyl-2-sulfanylbut-3-en-1-ol (PubChem CID 57241408) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-phenyl-2-sulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name4-phenyl-2-sulfanylbut-3-en-1-ol
PubChem CID57241408
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name4-phenyl-2-sulfanylbut-3-en-1-ol
SMILESOCC(S)C=Cc1ccccc1
InChIInChI=1S/C10H12OS/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10-12H,8H2
InChIKeyMVNSZEFARLOCAS-UHFFFAOYSA-N
XLogP1.99
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
(2S)-2-ethyl-4-phenylbut-3-en-1-ol
CID 71353215
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
3-phenylprop-2-ene-1,1-diol
CID 54432533
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
CID 121455480
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
1-amino-4-phenylbut-3-en-2-ol
CID 57176606
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
2-methyl-3-(3-phenylprop-2-enylamino)propan-1-ol
CID 76950990
(2Z,5R,6E)-7-phenylhepta-2,6-diene-1,5-diol
CID 71601870

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-sulfanylbut-3-en-1-ol?
The IUPAC name of 4-phenyl-2-sulfanylbut-3-en-1-ol (CID 57241408) is 4-phenyl-2-sulfanylbut-3-en-1-ol.
What is the SMILES notation for 4-phenyl-2-sulfanylbut-3-en-1-ol?
The canonical SMILES for 4-phenyl-2-sulfanylbut-3-en-1-ol is OCC(S)C=Cc1ccccc1.
What is the InChIKey of 4-phenyl-2-sulfanylbut-3-en-1-ol?
The InChIKey is MVNSZEFARLOCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10-12H,8H2.
What are the key properties of 4-phenyl-2-sulfanylbut-3-en-1-ol?
4-phenyl-2-sulfanylbut-3-en-1-ol has a molecular weight of 180.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-sulfanylbut-3-en-1-ol is sourced from PubChem (CID 57241408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).