1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene

C14H13ClO2S2 — CID 23464236

IUPAC1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
SMILESCc1ccc(S(=O)(=O)SCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO2S2/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyJWXMACITYAPGNP-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.27
Rot. Bonds4

About 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene

1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene (PubChem CID 23464236) has the molecular formula C14H13ClO2S2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
PubChem CID23464236
Molecular FormulaC14H13ClO2S2
Molecular Weight312.84 g/mol
Exact Mass312.00
IUPAC Name1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
SMILESCc1ccc(S(=O)(=O)SCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO2S2/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyJWXMACITYAPGNP-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 4313389
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
CID 5351357
N-[(3-chloro-2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 58009712
2-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 16642213
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
N-[(2-chlorophenyl)methyl]-N'-[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
CID 22584517
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 103289074
N-[4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150498
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
2-[(2-chlorophenyl)methylsulfanyl]-2-(3-methylphenyl)ethanamine
CID 103288338
3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
CID 156897308

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene?
The IUPAC name of 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene (CID 23464236) is 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene is Cc1ccc(S(=O)(=O)SCc2ccccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene?
The InChIKey is JWXMACITYAPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S2/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3.
What are the key properties of 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene?
1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene has a molecular weight of 312.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene is sourced from PubChem (CID 23464236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).