(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane

C14H15ClF2O2S — CID 102439587

IUPAC(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
SMILESC=CC[C@@H](S(=O)c1ccc(C)cc1)[C@]1(C(F)(F)Cl)CO1
InChIInChI=1S/C14H15ClF2O2S/c1-3-4-12(13(9-19-13)14(15,16)17)20(18)11-7-5-10(2)6-8-11/h3,5-8,12H,1,4,9H2,2H3/t12-,13+,20?/m1/s1
InChIKeyQCCUHPNFXZQKTG-OBIPXCIUSA-N
MW320.79 g/mol
LogP3.65
Rot. Bonds6

About (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane

(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane (PubChem CID 102439587) has the molecular formula C14H15ClF2O2S and a molecular weight of 320.79 g/mol. Its IUPAC name is (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
PubChem CID102439587
Molecular FormulaC14H15ClF2O2S
Molecular Weight320.79 g/mol
Exact Mass320.04
IUPAC Name(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
SMILESC=CC[C@@H](S(=O)c1ccc(C)cc1)[C@]1(C(F)(F)Cl)CO1
InChIInChI=1S/C14H15ClF2O2S/c1-3-4-12(13(9-19-13)14(15,16)17)20(18)11-7-5-10(2)6-8-11/h3,5-8,12H,1,4,9H2,2H3/t12-,13+,20?/m1/s1
InChIKeyQCCUHPNFXZQKTG-OBIPXCIUSA-N
XLogP3.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
CID 23236148
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
CID 101168681
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
CID 165344931
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate
CID 165416660
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
CID 102352883
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane?
The IUPAC name of (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane (CID 102439587) is (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane.
What is the SMILES notation for (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane?
The canonical SMILES for (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane is C=CC[C@@H](S(=O)c1ccc(C)cc1)[C@]1(C(F)(F)Cl)CO1.
What is the InChIKey of (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane?
The InChIKey is QCCUHPNFXZQKTG-OBIPXCIUSA-N. The full InChI is InChI=1S/C14H15ClF2O2S/c1-3-4-12(13(9-19-13)14(15,16)17)20(18)11-7-5-10(2)6-8-11/h3,5-8,12H,1,4,9H2,2H3/t12-,13+,20?/m1/s1.
What are the key properties of (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane?
(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane has a molecular weight of 320.79 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane is sourced from PubChem (CID 102439587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).