1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene

C12H15ClOS — CID 134890517

IUPAC1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
SMILESC=CCCC(Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H15ClOS/c1-3-4-5-12(13)15(14)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3/t12?,15-/m0/s1
InChIKeyKTKFIVGRTJZFJA-CVRLYYSRSA-N
MW242.77 g/mol
LogP3.63
Rot. Bonds5

About 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene

1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene (PubChem CID 134890517) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
PubChem CID134890517
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
SMILESC=CCCC(Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H15ClOS/c1-3-4-5-12(13)15(14)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3/t12?,15-/m0/s1
InChIKeyKTKFIVGRTJZFJA-CVRLYYSRSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
CID 101168681
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
CID 23236148
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
N-[1-(4-chlorophenyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 25019219
N-hex-5-en-2-yl-4-methylaniline
CID 75525041
(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
CID 102439587
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene (CID 134890517) is 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene is C=CCCC(Cl)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene?
The InChIKey is KTKFIVGRTJZFJA-CVRLYYSRSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-3-4-5-12(13)15(14)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3/t12?,15-/m0/s1.
What are the key properties of 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene?
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene has a molecular weight of 242.77 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene is sourced from PubChem (CID 134890517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).