1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene

C14H13ClS — CID 4176752

IUPAC1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1cccc(Cl)c1
InChIInChI=1S/C14H13ClS/c1-11-5-2-3-8-14(11)16-10-12-6-4-7-13(15)9-12/h2-9H,10H2,1H3
InChIKeyMHHJXQJSNDWXNG-UHFFFAOYSA-N
MW248.78 g/mol
LogP4.94
Rot. Bonds3

About 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene

1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene (PubChem CID 4176752) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
PubChem CID4176752
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1cccc(Cl)c1
InChIInChI=1S/C14H13ClS/c1-11-5-2-3-8-14(11)16-10-12-6-4-7-13(15)9-12/h2-9H,10H2,1H3
InChIKeyMHHJXQJSNDWXNG-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-ethenyl-3-[(2-methylphenyl)sulfanylmethyl]benzene
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2-chloro-4-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62298564
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
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CID 13434888
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene (CID 4176752) is 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene is Cc1ccccc1SCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is MHHJXQJSNDWXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c1-11-5-2-3-8-14(11)16-10-12-6-4-7-13(15)9-12/h2-9H,10H2,1H3.
What are the key properties of 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene?
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene has a molecular weight of 248.78 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 4176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).