1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene

C8H8Cl2OS — CID 102076645

IUPAC1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
SMILESC[C@H](Cl)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2OS/c1-6(9)12(11)8-4-2-7(10)3-5-8/h2-6H,1H3/t6-,12?/m1/s1
InChIKeyJBRGVTOKZCPNJU-ZJGHLTBISA-N
MW223.12 g/mol
LogP3.03
Rot. Bonds2

About 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene

1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene (PubChem CID 102076645) has the molecular formula C8H8Cl2OS and a molecular weight of 223.12 g/mol. Its IUPAC name is 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
PubChem CID102076645
Molecular FormulaC8H8Cl2OS
Molecular Weight223.12 g/mol
Exact Mass221.97
IUPAC Name1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
SMILESC[C@H](Cl)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2OS/c1-6(9)12(11)8-4-2-7(10)3-5-8/h2-6H,1H3/t6-,12?/m1/s1
InChIKeyJBRGVTOKZCPNJU-ZJGHLTBISA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303324
3-(4-chlorophenyl)sulfinylbutan-1-ol
CID 11368279
1-chloro-4-[(R)-[(1R)-1-chloro-2-phenylethyl]sulfinyl]benzene
CID 11231845
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
3-(4-chlorophenyl)sulfinylpentan-1-amine
CID 81328499
2-(4-chlorophenyl)sulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64637415
1-chloro-4-(tribromomethylsulfinyl)benzene
CID 23535143
4-chloro-N-methylbenzenesulfinamide
CID 143373382
2-(4-chlorophenyl)sulfinyl-3-methoxypropanoic acid
CID 103224926
1-[(1R)-1-bromo-2-phenylethyl]sulfinyl-4-chlorobenzene
CID 101074890
1-(benzenesulfinylsulfinyl)-4-chlorobenzene
CID 57199201

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene?
The IUPAC name of 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene (CID 102076645) is 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene.
What is the SMILES notation for 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene?
The canonical SMILES for 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene is C[C@H](Cl)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene?
The InChIKey is JBRGVTOKZCPNJU-ZJGHLTBISA-N. The full InChI is InChI=1S/C8H8Cl2OS/c1-6(9)12(11)8-4-2-7(10)3-5-8/h2-6H,1H3/t6-,12?/m1/s1.
What are the key properties of 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene?
1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene has a molecular weight of 223.12 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene is sourced from PubChem (CID 102076645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).