(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene

C15H16S2 — CID 130413529

IUPAC(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene
SMILESCc1ccc(SSC2=CC=C[C@@H](C)C=C2)cc1
InChIInChI=1S/C15H16S2/c1-12-4-3-5-14(9-6-12)16-17-15-10-7-13(2)8-11-15/h3-12H,1-2H3/t12-/m1/s1
InChIKeySWBJCNPOQDWXQF-GFCCVEGCSA-N
MW260.43 g/mol
LogP5.38
Rot. Bonds3

About (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene

(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene (PubChem CID 130413529) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene
PubChem CID130413529
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene
SMILESCc1ccc(SSC2=CC=C[C@@H](C)C=C2)cc1
InChIInChI=1S/C15H16S2/c1-12-4-3-5-14(9-6-12)16-17-15-10-7-13(2)8-11-15/h3-12H,1-2H3/t12-/m1/s1
InChIKeySWBJCNPOQDWXQF-GFCCVEGCSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene with MolForge

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Related Compounds

7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
(1S)-1-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]ethanol
CID 135001261
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
4-methyl-N-(4-methylphenyl)cyclohepta-2,4,6-trien-1-amine
CID 142301656
7-(4-methylphenyl)sulfanylcyclohepta-1,3,5-triene
CID 86020256
2-(4-methylphenyl)-1,8a-dihydronaphthalene
CID 140765452
sodium 1-methyl-4-sulfenatobenzene
CID 23670069
(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol
CID 14063917
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene
CID 143203781
hexadecyl [(4-methylphenyl)disulfanyl]formate
CID 88807366

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene?
The IUPAC name of (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene (CID 130413529) is (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene?
The canonical SMILES for (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene is Cc1ccc(SSC2=CC=C[C@@H](C)C=C2)cc1.
What is the InChIKey of (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene?
The InChIKey is SWBJCNPOQDWXQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16S2/c1-12-4-3-5-14(9-6-12)16-17-15-10-7-13(2)8-11-15/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene?
(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene has a molecular weight of 260.43 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 130413529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).