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

C16H20S2 — CID 143686160

IUPAC4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
SMILESCCC.Sc1ccc(SC2=CC=CCC=C2)cc1
InChIInChI=1S/C13H12S2.C3H8/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12;1-3-2/h1,3-10,14H,2H2;3H2,1-2H3
InChIKeyHNTLZGJDDDJVEB-UHFFFAOYSA-N
MW276.47 g/mol
LogP5.88
Rot. Bonds2

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

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane (PubChem CID 143686160) has the molecular formula C16H20S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
PubChem CID143686160
Molecular FormulaC16H20S2
Molecular Weight276.47 g/mol
Exact Mass276.10
IUPAC Name4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
SMILESCCC.Sc1ccc(SC2=CC=CCC=C2)cc1
InChIInChI=1S/C13H12S2.C3H8/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12;1-3-2/h1,3-10,14H,2H2;3H2,1-2H3
InChIKeyHNTLZGJDDDJVEB-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
CID 143686161
3-(disulfanyl)cyclohepta-1,3,5-triene
CID 123978767
3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
CID 145307616
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine
CID 142854304
3-(4-ethylphenyl)cyclohepta-1,3,5-triene
CID 143911712
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol
CID 145450980
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
4-[(4-ethylphenyl)methylsulfanyl]benzenethiol
CID 59131549
(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene
CID 166109066
4-pentylsulfanylbenzenethiol
CID 69215525

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane (CID 143686160) is 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane is CCC.Sc1ccc(SC2=CC=CCC=C2)cc1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane?
The InChIKey is HNTLZGJDDDJVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2.C3H8/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12;1-3-2/h1,3-10,14H,2H2;3H2,1-2H3.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane?
4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane has a molecular weight of 276.47 g/mol, XLogP of 5.88, 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;propane is sourced from PubChem (CID 143686160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).