2-methyl-3-phenylsulfanylbut-3-en-2-ol

C11H14OS — CID 12923800

IUPAC2-methyl-3-phenylsulfanylbut-3-en-2-ol
SMILESC=C(Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C11H14OS/c1-9(11(2,3)12)13-10-7-5-4-6-8-10/h4-8,12H,1H2,2-3H3
InChIKeyYXPZRUUEJYJBNU-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-3-phenylsulfanylbut-3-en-2-ol

2-methyl-3-phenylsulfanylbut-3-en-2-ol (PubChem CID 12923800) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanylbut-3-en-2-ol
PubChem CID12923800
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-methyl-3-phenylsulfanylbut-3-en-2-ol
SMILESC=C(Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C11H14OS/c1-9(11(2,3)12)13-10-7-5-4-6-8-10/h4-8,12H,1H2,2-3H3
InChIKeyYXPZRUUEJYJBNU-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene
CID 10730369
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
1-phenylethenylsulfanylbenzene
CID 3594215
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
CID 13085115
[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene
CID 13124322
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of 2-methyl-3-phenylsulfanylbut-3-en-2-ol (CID 12923800) is 2-methyl-3-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for 2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for 2-methyl-3-phenylsulfanylbut-3-en-2-ol is C=C(Sc1ccccc1)C(C)(C)O.
What is the InChIKey of 2-methyl-3-phenylsulfanylbut-3-en-2-ol?
The InChIKey is YXPZRUUEJYJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9(11(2,3)12)13-10-7-5-4-6-8-10/h4-8,12H,1H2,2-3H3.
What are the key properties of 2-methyl-3-phenylsulfanylbut-3-en-2-ol?
2-methyl-3-phenylsulfanylbut-3-en-2-ol has a molecular weight of 194.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 12923800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).