1-butylsulfanyl-4-chlorobenzene

C10H13ClS — CID 11019903

IUPAC1-butylsulfanyl-4-chlorobenzene
SMILESCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyFHPOZBBMKUGBCJ-UHFFFAOYSA-N
MW200.73 g/mol
LogP4.23
Rot. Bonds4

About 1-butylsulfanyl-4-chlorobenzene

1-butylsulfanyl-4-chlorobenzene (PubChem CID 11019903) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-butylsulfanyl-4-chlorobenzene.

Molecular Properties

Compound Name1-butylsulfanyl-4-chlorobenzene
PubChem CID11019903
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-butylsulfanyl-4-chlorobenzene
SMILESCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyFHPOZBBMKUGBCJ-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.23
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-butylsulfanyl-4-chlorobenzene?
The IUPAC name of 1-butylsulfanyl-4-chlorobenzene (CID 11019903) is 1-butylsulfanyl-4-chlorobenzene.
What is the SMILES notation for 1-butylsulfanyl-4-chlorobenzene?
The canonical SMILES for 1-butylsulfanyl-4-chlorobenzene is CCCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-butylsulfanyl-4-chlorobenzene?
The InChIKey is FHPOZBBMKUGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butylsulfanyl-4-chlorobenzene?
1-butylsulfanyl-4-chlorobenzene has a molecular weight of 200.73 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-chlorobenzene is sourced from PubChem (CID 11019903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).