1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene

C9H11ClOS — CID 102275551

IUPAC1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C9H11ClOS/c1-7-3-5-9(6-4-7)12(11)8(2)10/h3-6,8H,1-2H3/t8-,12?/m1/s1
InChIKeyZUDCLQHVGAURJG-SZSXPDSJSA-N
MW202.71 g/mol
LogP2.69
Rot. Bonds2

About 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene

1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene (PubChem CID 102275551) has the molecular formula C9H11ClOS and a molecular weight of 202.71 g/mol. Its IUPAC name is 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
PubChem CID102275551
Molecular FormulaC9H11ClOS
Molecular Weight202.71 g/mol
Exact Mass202.02
IUPAC Name1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
SMILESCc1ccc(S(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C9H11ClOS/c1-7-3-5-9(6-4-7)12(11)8(2)10/h3-6,8H,1-2H3/t8-,12?/m1/s1
InChIKeyZUDCLQHVGAURJG-SZSXPDSJSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.69
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-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
CID 102076645
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
CID 10968485
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
1,1-dichloroethane;1,4-xylene
CID 70558607
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
chloromercury(1+);4-methylbenzenesulfinate
CID 134889927

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene (CID 102275551) is 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene is Cc1ccc(S(=O)[C@H](C)Cl)cc1.
What is the InChIKey of 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene?
The InChIKey is ZUDCLQHVGAURJG-SZSXPDSJSA-N. The full InChI is InChI=1S/C9H11ClOS/c1-7-3-5-9(6-4-7)12(11)8(2)10/h3-6,8H,1-2H3/t8-,12?/m1/s1.
What are the key properties of 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene?
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene has a molecular weight of 202.71 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 102275551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).