1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene

C9H8Cl4S — CID 13419823

IUPAC1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene
SMILESCC(Cl)(Cl)C(Cl)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl4S/c1-9(12,13)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeyKZGUIHDGZPAPKA-UHFFFAOYSA-N
MW290.04 g/mol
LogP5.19
Rot. Bonds3

About 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene

1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene (PubChem CID 13419823) has the molecular formula C9H8Cl4S and a molecular weight of 290.04 g/mol. Its IUPAC name is 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene
PubChem CID13419823
Molecular FormulaC9H8Cl4S
Molecular Weight290.04 g/mol
Exact Mass287.91
IUPAC Name1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene
SMILESCC(Cl)(Cl)C(Cl)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl4S/c1-9(12,13)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeyKZGUIHDGZPAPKA-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.04
LogP ≤ 55.19
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

1,2,2-trichloropropylsulfanylbenzene
CID 13419822
1-chloro-4-(dichloromethylsulfanyl)benzene
CID 15869632
1-chloro-4-(1-chloropropylsulfanyl)benzene
CID 10036440
1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene
CID 10998347
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
(4-chlorophenyl) thiohypobromite
CID 12623145
1-chloro-4-(2-chloro-2-ethoxypropyl)sulfanylbenzene
CID 15568735
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide
CID 4518827
[2-chloro-1-(4-chlorophenyl)sulfanylethyl]-trimethylsilane
CID 12605864
1-chloro-4-(1,2,2,3,3,4,4-heptafluorobutylsulfanyl)benzene
CID 11151555
1,4-bis(dichloromethylsulfanyl)benzene
CID 21224776

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene (CID 13419823) is 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene is CC(Cl)(Cl)C(Cl)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene?
The InChIKey is KZGUIHDGZPAPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl4S/c1-9(12,13)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3.
What are the key properties of 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene?
1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene has a molecular weight of 290.04 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,2,2-trichloropropylsulfanyl)benzene is sourced from PubChem (CID 13419823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).