1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene

C14H12Cl2S2 — CID 45377271

IUPAC1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
SMILESClc1cccc(CSSCc2cccc(Cl)c2)c1
InChIInChI=1S/C14H12Cl2S2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
InChIKeyVJTHYIKPMULQHG-UHFFFAOYSA-N
MW315.29 g/mol
LogP6.07
Rot. Bonds5

About 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene

1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene (PubChem CID 45377271) has the molecular formula C14H12Cl2S2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
PubChem CID45377271
Molecular FormulaC14H12Cl2S2
Molecular Weight315.29 g/mol
Exact Mass313.98
IUPAC Name1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
SMILESClc1cccc(CSSCc2cccc(Cl)c2)c1
InChIInChI=1S/C14H12Cl2S2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
InChIKeyVJTHYIKPMULQHG-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.29
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
1,3-dichloro-5-[[(3,5-dichlorophenyl)methyldisulfanyl]methyl]benzene
CID 71341722
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
lithium (3-chlorophenyl)methylazanide
CID 142040890
(3-chlorophenyl)methylsulfanyl sulfate
CID 23326317
magnesium;(3-chlorophenyl)methanamine;hydride
CID 174518906
dichloro-bis[(3-chlorophenyl)methyl]stannane
CID 86156424
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene?
The IUPAC name of 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene (CID 45377271) is 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene is Clc1cccc(CSSCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene?
The InChIKey is VJTHYIKPMULQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2S2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2.
What are the key properties of 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene?
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene has a molecular weight of 315.29 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene is sourced from PubChem (CID 45377271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).