1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene

C11H15ClS2 — CID 175221964

IUPAC1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
SMILESCC(C)(C)SSCc1cccc(Cl)c1
InChIInChI=1S/C11H15ClS2/c1-11(2,3)14-13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyJUKCSWFFMJWHKQ-UHFFFAOYSA-N
MW246.83 g/mol
LogP5.02
Rot. Bonds3

About 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene

1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene (PubChem CID 175221964) has the molecular formula C11H15ClS2 and a molecular weight of 246.83 g/mol. Its IUPAC name is 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
PubChem CID175221964
Molecular FormulaC11H15ClS2
Molecular Weight246.83 g/mol
Exact Mass246.03
IUPAC Name1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
SMILESCC(C)(C)SSCc1cccc(Cl)c1
InChIInChI=1S/C11H15ClS2/c1-11(2,3)14-13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3
InChIKeyJUKCSWFFMJWHKQ-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 45377271
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tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
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3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole
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4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
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1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
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N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
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1-chloro-3-(2,2,2-tribromoethyl)benzene
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1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene?
The IUPAC name of 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene (CID 175221964) is 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene.
What is the SMILES notation for 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene?
The canonical SMILES for 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene is CC(C)(C)SSCc1cccc(Cl)c1.
What is the InChIKey of 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene?
The InChIKey is JUKCSWFFMJWHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClS2/c1-11(2,3)14-13-8-9-5-4-6-10(12)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene?
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene has a molecular weight of 246.83 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene is sourced from PubChem (CID 175221964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).