1-(3-but-2-enylsulfanylphenyl)ethanol

C12H16OS — CID 77055275

IUPAC1-(3-but-2-enylsulfanylphenyl)ethanol
SMILESCC=CCSc1cccc(C(C)O)c1
InChIInChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3
InChIKeyMBZGGUCOKVKKAV-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-but-2-enylsulfanylphenyl)ethanol

1-(3-but-2-enylsulfanylphenyl)ethanol (PubChem CID 77055275) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(3-but-2-enylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name1-(3-but-2-enylsulfanylphenyl)ethanol
PubChem CID77055275
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(3-but-2-enylsulfanylphenyl)ethanol
SMILESCC=CCSc1cccc(C(C)O)c1
InChIInChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3
InChIKeyMBZGGUCOKVKKAV-UHFFFAOYSA-N
XLogP3.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
CID 77055277
(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
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(1S)-1-(3-but-2-enoxyphenyl)ethanol
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1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
CID 66038314
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
1-[3-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanol
CID 105409441
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
CID 64667036
1-[3-(naphthalen-1-ylmethylsulfanyl)phenyl]ethanol
CID 64664899

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-enylsulfanylphenyl)ethanol?
The IUPAC name of 1-(3-but-2-enylsulfanylphenyl)ethanol (CID 77055275) is 1-(3-but-2-enylsulfanylphenyl)ethanol.
What is the SMILES notation for 1-(3-but-2-enylsulfanylphenyl)ethanol?
The canonical SMILES for 1-(3-but-2-enylsulfanylphenyl)ethanol is CC=CCSc1cccc(C(C)O)c1.
What is the InChIKey of 1-(3-but-2-enylsulfanylphenyl)ethanol?
The InChIKey is MBZGGUCOKVKKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h3-7,9-10,13H,8H2,1-2H3.
What are the key properties of 1-(3-but-2-enylsulfanylphenyl)ethanol?
1-(3-but-2-enylsulfanylphenyl)ethanol has a molecular weight of 208.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-enylsulfanylphenyl)ethanol is sourced from PubChem (CID 77055275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).