1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol

C13H18OS — CID 114476943

IUPAC1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
SMILESC=C(C)CCSc1cccc(C(C)O)c1
InChIInChI=1S/C13H18OS/c1-10(2)7-8-15-13-6-4-5-12(9-13)11(3)14/h4-6,9,11,14H,1,7-8H2,2-3H3
InChIKeyNDCQZBOZXQUDQF-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol

1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol (PubChem CID 114476943) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
PubChem CID114476943
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
SMILESC=C(C)CCSc1cccc(C(C)O)c1
InChIInChI=1S/C13H18OS/c1-10(2)7-8-15-13-6-4-5-12(9-13)11(3)14/h4-6,9,11,14H,1,7-8H2,2-3H3
InChIKeyNDCQZBOZXQUDQF-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
CID 66038314
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
1-[3-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanol
CID 105409441
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
CID 64667036
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
CID 64664474
N,N-diethyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665943
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472844
1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
CID 64666352

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol (CID 114476943) is 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol is C=C(C)CCSc1cccc(C(C)O)c1.
What is the InChIKey of 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol?
The InChIKey is NDCQZBOZXQUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(2)7-8-15-13-6-4-5-12(9-13)11(3)14/h4-6,9,11,14H,1,7-8H2,2-3H3.
What are the key properties of 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol?
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol has a molecular weight of 222.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 114476943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).