(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol

C10H12OS — CID 130662620

IUPAC(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol
SMILESC=CC[C@@H](O)c1cccc(S)c1
InChIInChI=1S/C10H12OS/c1-2-4-10(11)8-5-3-6-9(12)7-8/h2-3,5-7,10-12H,1,4H2/t10-/m1/s1
InChIKeyULSGOPHRAPRTQD-SNVBAGLBSA-N
MW180.27 g/mol
LogP2.58
Rot. Bonds3

About (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol

(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol (PubChem CID 130662620) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol
PubChem CID130662620
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol
SMILESC=CC[C@@H](O)c1cccc(S)c1
InChIInChI=1S/C10H12OS/c1-2-4-10(11)8-5-3-6-9(12)7-8/h2-3,5-7,10-12H,1,4H2/t10-/m1/s1
InChIKeyULSGOPHRAPRTQD-SNVBAGLBSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
1-[3-(difluoromethyl)phenyl]but-3-en-1-ol
CID 115527625
1-[3-(1-hydroxypent-4-enyl)phenyl]pent-4-en-1-ol
CID 59703119
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
(1R)-1-(2,6-difluorophenyl)but-3-en-1-ol
CID 101125248
1-(1-benzothiophen-5-yl)but-3-en-1-ol
CID 130892568
(1R)-1-(4-methoxy-3-methylphenyl)but-3-en-1-ol
CID 96823282
2-(1-hydroxybut-3-enyl)-6-methylphenol
CID 101451265
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol?
The IUPAC name of (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol (CID 130662620) is (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol.
What is the SMILES notation for (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol?
The canonical SMILES for (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol is C=CC[C@@H](O)c1cccc(S)c1.
What is the InChIKey of (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol?
The InChIKey is ULSGOPHRAPRTQD-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-4-10(11)8-5-3-6-9(12)7-8/h2-3,5-7,10-12H,1,4H2/t10-/m1/s1.
What are the key properties of (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol?
(1R)-1-(3-sulfanylphenyl)but-3-en-1-ol has a molecular weight of 180.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-sulfanylphenyl)but-3-en-1-ol is sourced from PubChem (CID 130662620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).