3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol

C12H16OS — CID 102449391

IUPAC3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol
SMILESC=C(C)CC(O)c1cccc(SC)c1
InChIInChI=1S/C12H16OS/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3/h4-6,8,12-13H,1,7H2,2-3H3
InChIKeyHECHVIPPIHVJIT-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol

3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol (PubChem CID 102449391) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol
PubChem CID102449391
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol
SMILESC=C(C)CC(O)c1cccc(SC)c1
InChIInChI=1S/C12H16OS/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3/h4-6,8,12-13H,1,7H2,2-3H3
InChIKeyHECHVIPPIHVJIT-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-(dimethylamino)phenyl]-3-methylbut-3-en-1-ol
CID 105110020
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
1-(3-fluoro-4-methylphenyl)-3-methylbut-3-en-1-ol
CID 79177359
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
(3-bromophenyl)-(3-methylsulfanylphenyl)methanol
CID 91657590
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
1-(4-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816783
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
CID 115816915

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol?
The IUPAC name of 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol (CID 102449391) is 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol?
The canonical SMILES for 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol is C=C(C)CC(O)c1cccc(SC)c1.
What is the InChIKey of 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol?
The InChIKey is HECHVIPPIHVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3/h4-6,8,12-13H,1,7H2,2-3H3.
What are the key properties of 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol?
3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol 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 3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol is sourced from PubChem (CID 102449391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).