1-(6-chlorohexylsulfanyl)-4-methylbenzene

C13H19ClS — CID 63499124

IUPAC1-(6-chlorohexylsulfanyl)-4-methylbenzene
SMILESCc1ccc(SCCCCCCCl)cc1
InChIInChI=1S/C13H19ClS/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3
InChIKeyPYPZCSIVWRNFDT-UHFFFAOYSA-N
MW242.81 g/mol
LogP4.89
Rot. Bonds7

About 1-(6-chlorohexylsulfanyl)-4-methylbenzene

1-(6-chlorohexylsulfanyl)-4-methylbenzene (PubChem CID 63499124) has the molecular formula C13H19ClS and a molecular weight of 242.81 g/mol. Its IUPAC name is 1-(6-chlorohexylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(6-chlorohexylsulfanyl)-4-methylbenzene
PubChem CID63499124
Molecular FormulaC13H19ClS
Molecular Weight242.81 g/mol
Exact Mass242.09
IUPAC Name1-(6-chlorohexylsulfanyl)-4-methylbenzene
SMILESCc1ccc(SCCCCCCCl)cc1
InChIInChI=1S/C13H19ClS/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3
InChIKeyPYPZCSIVWRNFDT-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.81
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene
CID 142802425
2-(4-chlorobutylsulfanyl)naphthalene
CID 63501641
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
N-tert-butyl-4-(4-methylphenyl)sulfanylbutan-1-amine
CID 62585200
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene
CID 23045317
2-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]propan-2-amine
CID 61386051

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(6-chlorohexylsulfanyl)-4-methylbenzene (CID 63499124) is 1-(6-chlorohexylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(6-chlorohexylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(6-chlorohexylsulfanyl)-4-methylbenzene is Cc1ccc(SCCCCCCCl)cc1.
What is the InChIKey of 1-(6-chlorohexylsulfanyl)-4-methylbenzene?
The InChIKey is PYPZCSIVWRNFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClS/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-(6-chlorohexylsulfanyl)-4-methylbenzene?
1-(6-chlorohexylsulfanyl)-4-methylbenzene has a molecular weight of 242.81 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 63499124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).