1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene

C14H12Cl2S — CID 4991582

IUPAC1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2S/c1-10-5-2-3-8-14(10)17-9-11-12(15)6-4-7-13(11)16/h2-8H,9H2,1H3
InChIKeyPCKLAOVBXGKULF-UHFFFAOYSA-N
MW283.22 g/mol
LogP5.59
Rot. Bonds3

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

1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene (PubChem CID 4991582) has the molecular formula C14H12Cl2S and a molecular weight of 283.22 g/mol. Its IUPAC name is 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
PubChem CID4991582
Molecular FormulaC14H12Cl2S
Molecular Weight283.22 g/mol
Exact Mass282.00
IUPAC Name1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2S/c1-10-5-2-3-8-14(10)17-9-11-12(15)6-4-7-13(11)16/h2-8H,9H2,1H3
InChIKeyPCKLAOVBXGKULF-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.22
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
CID 4534728
1-(2,6-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-ol
CID 66097992
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
3,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62884951
2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 55240290
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
4-[(2,6-dichlorophenyl)methylsulfanyl]naphthalen-1-ol
CID 115945221
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66094848
2-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80606445
1-chloro-2-methylbenzene;2-methylpropane
CID 155693193
1-chloro-2-(ethylsulfanylmethyl)-3-methylbenzene
CID 142244239

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene (CID 4991582) is 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene is Cc1ccccc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is PCKLAOVBXGKULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2S/c1-10-5-2-3-8-14(10)17-9-11-12(15)6-4-7-13(11)16/h2-8H,9H2,1H3.
What are the key properties of 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene?
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene has a molecular weight of 283.22 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 4991582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).