4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol

C13H12S2 — CID 143686161

IUPAC4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
SMILESSc1ccc(SC2=CC=CCC=C2)cc1
InChIInChI=1S/C13H12S2/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12/h1,3-10,14H,2H2
InChIKeyZJBBKGLGRQGXFD-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.47
Rot. Bonds2

About 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol (PubChem CID 143686161) has the molecular formula C13H12S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
PubChem CID143686161
Molecular FormulaC13H12S2
Molecular Weight232.37 g/mol
Exact Mass232.04
IUPAC Name4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
SMILESSc1ccc(SC2=CC=CCC=C2)cc1
InChIInChI=1S/C13H12S2/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12/h1,3-10,14H,2H2
InChIKeyZJBBKGLGRQGXFD-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
CID 143686160
3-(disulfanyl)cyclohepta-1,3,5-triene
CID 123978767
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
CID 145307616
cyclohepta-1,3,6-trien-1-amine
CID 141371533
4-[(4-sulfanylphenyl)disulfanyl]phenol
CID 57249064
ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol
CID 145450980
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732
4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
CID 177164291
2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol
CID 159478265

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol (CID 143686161) is 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol is Sc1ccc(SC2=CC=CCC=C2)cc1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol?
The InChIKey is ZJBBKGLGRQGXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12/h1,3-10,14H,2H2.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol?
4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol has a molecular weight of 232.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol is sourced from PubChem (CID 143686161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).