3-(chloromethyl)pentylsulfanylbenzene

C12H17ClS — CID 79224283

IUPAC3-(chloromethyl)pentylsulfanylbenzene
SMILESCCC(CCl)CCSc1ccccc1
InChIInChI=1S/C12H17ClS/c1-2-11(10-13)8-9-14-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyKKTOOXIDOMIYMP-UHFFFAOYSA-N
MW228.79 g/mol
LogP4.43
Rot. Bonds6

About 3-(chloromethyl)pentylsulfanylbenzene

3-(chloromethyl)pentylsulfanylbenzene (PubChem CID 79224283) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 3-(chloromethyl)pentylsulfanylbenzene.

Molecular Properties

Compound Name3-(chloromethyl)pentylsulfanylbenzene
PubChem CID79224283
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name3-(chloromethyl)pentylsulfanylbenzene
SMILESCCC(CCl)CCSc1ccccc1
InChIInChI=1S/C12H17ClS/c1-2-11(10-13)8-9-14-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyKKTOOXIDOMIYMP-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 54.43
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

4-methyl-2-(2-phenylsulfanylethyl)pentan-1-ol
CID 79223402
N-ethyl-2-(2-phenylsulfanylethyl)pentan-1-amine
CID 79228872
2-(2-phenylsulfanylethyl)-N-propan-2-ylpentan-1-amine
CID 79227368
2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
4-bromohexylsulfanylbenzene
CID 79228576
N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine
CID 88974044
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
4-methyl-6-phenylsulfanylhexan-3-one
CID 79228513
4-methyl-3-(2-phenylsulfanylethyl)pentan-2-ol
CID 79228749
2-ethyl-3-hydroxy-N-methyl-N-phenyl-5-phenylsulfanylpentanamide
CID 86107530
N-ethyl-4-methyl-6-phenylsulfanylhexan-2-amine
CID 79224233
4-phenylsulfanyl-2-(propylamino)butan-1-ol
CID 64821081

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)pentylsulfanylbenzene?
The IUPAC name of 3-(chloromethyl)pentylsulfanylbenzene (CID 79224283) is 3-(chloromethyl)pentylsulfanylbenzene.
What is the SMILES notation for 3-(chloromethyl)pentylsulfanylbenzene?
The canonical SMILES for 3-(chloromethyl)pentylsulfanylbenzene is CCC(CCl)CCSc1ccccc1.
What is the InChIKey of 3-(chloromethyl)pentylsulfanylbenzene?
The InChIKey is KKTOOXIDOMIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-2-11(10-13)8-9-14-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of 3-(chloromethyl)pentylsulfanylbenzene?
3-(chloromethyl)pentylsulfanylbenzene has a molecular weight of 228.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)pentylsulfanylbenzene is sourced from PubChem (CID 79224283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).