1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol

C14H18F2OS — CID 162419485

IUPAC1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol
SMILESCCCC(O)CC(=C(F)F)c1ccccc1SC
InChIInChI=1S/C14H18F2OS/c1-3-6-10(17)9-12(14(15)16)11-7-4-5-8-13(11)18-2/h4-5,7-8,10,17H,3,6,9H2,1-2H3
InChIKeyZDDXRGVMRPDNCW-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.57
Rot. Bonds6

About 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol

1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol (PubChem CID 162419485) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol
PubChem CID162419485
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol
SMILESCCCC(O)CC(=C(F)F)c1ccccc1SC
InChIInChI=1S/C14H18F2OS/c1-3-6-10(17)9-12(14(15)16)11-7-4-5-8-13(11)18-2/h4-5,7-8,10,17H,3,6,9H2,1-2H3
InChIKeyZDDXRGVMRPDNCW-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-{4-[(Trifluoromethyl)sulfanyl]phenyl}ethan-1-ol
CID 63896063
(1S)-1-[2-(methylsulfanyl)phenyl]ethan-1-ol
CID 63834995
cis-2-(Trifluoromethyl)thiochroman-4-ol
CID 129879672
2-Trifluoromethyl-4h-thiochromen-4-ol
CID 129879681
4-(Difluoromethylidene)-6-phenylhexan-2-ol
CID 134988046
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281
(2R)-2-fluoro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 155930875
6-(Difluoromethylidene)-8-phenyloctan-4-ol
CID 162419635
(1S,2R)-2-fluoro-1-(4-(methylthio)phenyl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415792
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol?
The IUPAC name of 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol (CID 162419485) is 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol.
What is the SMILES notation for 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol?
The canonical SMILES for 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol is CCCC(O)CC(=C(F)F)c1ccccc1SC.
What is the InChIKey of 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol?
The InChIKey is ZDDXRGVMRPDNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2OS/c1-3-6-10(17)9-12(14(15)16)11-7-4-5-8-13(11)18-2/h4-5,7-8,10,17H,3,6,9H2,1-2H3.
What are the key properties of 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol?
1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol has a molecular weight of 272.36 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol is sourced from PubChem (CID 162419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).