1-chloro-4-octylsulfanylbenzene

C14H21ClS — CID 10400201

IUPAC1-chloro-4-octylsulfanylbenzene
SMILESCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3
InChIKeyVYYAWGJMECWRMT-UHFFFAOYSA-N
MW256.84 g/mol
LogP5.79
Rot. Bonds8

About 1-chloro-4-octylsulfanylbenzene

1-chloro-4-octylsulfanylbenzene (PubChem CID 10400201) has the molecular formula C14H21ClS and a molecular weight of 256.84 g/mol. Its IUPAC name is 1-chloro-4-octylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-octylsulfanylbenzene
PubChem CID10400201
Molecular FormulaC14H21ClS
Molecular Weight256.84 g/mol
Exact Mass256.11
IUPAC Name1-chloro-4-octylsulfanylbenzene
SMILESCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3
InChIKeyVYYAWGJMECWRMT-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.84
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-octylsulfanylbenzene?
The IUPAC name of 1-chloro-4-octylsulfanylbenzene (CID 10400201) is 1-chloro-4-octylsulfanylbenzene.
What is the SMILES notation for 1-chloro-4-octylsulfanylbenzene?
The canonical SMILES for 1-chloro-4-octylsulfanylbenzene is CCCCCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-octylsulfanylbenzene?
The InChIKey is VYYAWGJMECWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3.
What are the key properties of 1-chloro-4-octylsulfanylbenzene?
1-chloro-4-octylsulfanylbenzene has a molecular weight of 256.84 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-octylsulfanylbenzene is sourced from PubChem (CID 10400201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).