1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene

C11H13ClOS — CID 13050046

IUPAC1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene
SMILESCC(C)(C)C(=S=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClOS/c1-11(2,3)10(14-13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyGSRGCKSSWRRUFE-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.12
Rot. Bonds1

About 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene

1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene (PubChem CID 13050046) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene
PubChem CID13050046
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene
SMILESCC(C)(C)C(=S=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClOS/c1-11(2,3)10(14-13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyGSRGCKSSWRRUFE-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene
CID 11735933
4-chloro(13C)benzoic acid
CID 66995527
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
4-chlorobenzoic acid;fluoromethane
CID 174932068
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119629074
N-(2-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119033350
(Z)-3-(4-chlorophenyl)-4,4-dimethylpent-2-en-1-amine
CID 115034283
(4-chlorophenyl)-[4-(2-sulfanylpropan-2-yl)phenyl]methanone
CID 18779865
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
4-chloro-N-(1-hydroxy-3,3-dimethyl-2-oxobutyl)benzamide
CID 22761225

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene?
The IUPAC name of 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene (CID 13050046) is 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene.
What is the SMILES notation for 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene?
The canonical SMILES for 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene is CC(C)(C)C(=S=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene?
The InChIKey is GSRGCKSSWRRUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-11(2,3)10(14-13)8-4-6-9(12)7-5-8/h4-7H,1-3H3.
What are the key properties of 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene?
1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene has a molecular weight of 228.74 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene is sourced from PubChem (CID 13050046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).