1-chloro-4-(propylsulfanylmethyl)benzene

C10H13ClS — CID 20770579

IUPAC1-chloro-4-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-7-12-8-9-3-5-10(11)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyHCCSNPCLZWFDNB-UHFFFAOYSA-N
MW200.73 g/mol
LogP3.98
Rot. Bonds4

About 1-chloro-4-(propylsulfanylmethyl)benzene

1-chloro-4-(propylsulfanylmethyl)benzene (PubChem CID 20770579) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-chloro-4-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(propylsulfanylmethyl)benzene
PubChem CID20770579
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-chloro-4-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-7-12-8-9-3-5-10(11)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyHCCSNPCLZWFDNB-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-(propylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-4-(propylsulfanylmethyl)benzene (CID 20770579) is 1-chloro-4-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-4-(propylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-4-(propylsulfanylmethyl)benzene is CCCSCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(propylsulfanylmethyl)benzene?
The InChIKey is HCCSNPCLZWFDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-2-7-12-8-9-3-5-10(11)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-chloro-4-(propylsulfanylmethyl)benzene?
1-chloro-4-(propylsulfanylmethyl)benzene has a molecular weight of 200.73 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 20770579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).