1-chloro-4-(2-phenylsulfanylethyl)benzene

C14H13ClS — CID 11961607

IUPAC1-chloro-4-(2-phenylsulfanylethyl)benzene
SMILESClc1ccc(CCSc2ccccc2)cc1
InChIInChI=1S/C14H13ClS/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyMBBAVHWXIALSOY-UHFFFAOYSA-N
MW248.78 g/mol
LogP4.67
Rot. Bonds4

About 1-chloro-4-(2-phenylsulfanylethyl)benzene

1-chloro-4-(2-phenylsulfanylethyl)benzene (PubChem CID 11961607) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-chloro-4-(2-phenylsulfanylethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-phenylsulfanylethyl)benzene
PubChem CID11961607
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-chloro-4-(2-phenylsulfanylethyl)benzene
SMILESClc1ccc(CCSc2ccccc2)cc1
InChIInChI=1S/C14H13ClS/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyMBBAVHWXIALSOY-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-phenylsulfanylethyl)benzene?
The IUPAC name of 1-chloro-4-(2-phenylsulfanylethyl)benzene (CID 11961607) is 1-chloro-4-(2-phenylsulfanylethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-phenylsulfanylethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-phenylsulfanylethyl)benzene is Clc1ccc(CCSc2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-(2-phenylsulfanylethyl)benzene?
The InChIKey is MBBAVHWXIALSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 1-chloro-4-(2-phenylsulfanylethyl)benzene?
1-chloro-4-(2-phenylsulfanylethyl)benzene has a molecular weight of 248.78 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-phenylsulfanylethyl)benzene is sourced from PubChem (CID 11961607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).