1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene

C15H15ClOS — CID 162413082

IUPAC1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene
SMILESCOc1cccc(SCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClOS/c1-17-14-3-2-4-15(11-14)18-10-9-12-5-7-13(16)8-6-12/h2-8,11H,9-10H2,1H3
InChIKeySXGLHECRHWRDNC-UHFFFAOYSA-N
MW278.80 g/mol
LogP4.68
Rot. Bonds5

About 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene

1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene (PubChem CID 162413082) has the molecular formula C15H15ClOS and a molecular weight of 278.80 g/mol. Its IUPAC name is 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene
PubChem CID162413082
Molecular FormulaC15H15ClOS
Molecular Weight278.80 g/mol
Exact Mass278.05
IUPAC Name1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene
SMILESCOc1cccc(SCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClOS/c1-17-14-3-2-4-15(11-14)18-10-9-12-5-7-13(16)8-6-12/h2-8,11H,9-10H2,1H3
InChIKeySXGLHECRHWRDNC-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene?
The IUPAC name of 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene (CID 162413082) is 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene is COc1cccc(SCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene?
The InChIKey is SXGLHECRHWRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClOS/c1-17-14-3-2-4-15(11-14)18-10-9-12-5-7-13(16)8-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene?
1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene has a molecular weight of 278.80 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(3-methoxyphenyl)sulfanylethyl]benzene is sourced from PubChem (CID 162413082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).