4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene

C15H16S — CID 142206715

IUPAC4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(SC2=CCC=CC=C2)C=CC1
InChIInChI=1S/C15H16S/c1-13-7-6-10-15(12-11-13)16-14-8-4-2-3-5-9-14/h2-4,6,8-12H,5,7H2,1H3
InChIKeySBEQKELANMVEEM-UHFFFAOYSA-N
MW228.36 g/mol
LogP4.91
Rot. Bonds2

About 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene

4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene (PubChem CID 142206715) has the molecular formula C15H16S and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene
PubChem CID142206715
Molecular FormulaC15H16S
Molecular Weight228.36 g/mol
Exact Mass228.10
IUPAC Name4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(SC2=CCC=CC=C2)C=CC1
InChIInChI=1S/C15H16S/c1-13-7-6-10-15(12-11-13)16-14-8-4-2-3-5-9-14/h2-4,6,8-12H,5,7H2,1H3
InChIKeySBEQKELANMVEEM-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
1-methylcycloocta-1,3,6-triene
CID 72521543
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
1,6-dimethylcycloocta-1,3,6-triene
CID 123605160
4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
CID 145346166
magnesium;hydride;bis(1-methylcyclopenta-1,3-diene)
CID 173083947
4-methoxy-1-methylcyclohepta-1,3,5-triene
CID 91084913
(4Z,6Z)-8H-cyclopenta[8]annulene
CID 136672977
ethane;methane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;toluene
CID 159843213
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene (CID 142206715) is 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene is CC1=CC=C(SC2=CCC=CC=C2)C=CC1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene?
The InChIKey is SBEQKELANMVEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S/c1-13-7-6-10-15(12-11-13)16-14-8-4-2-3-5-9-14/h2-4,6,8-12H,5,7H2,1H3.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene?
4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene has a molecular weight of 228.36 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142206715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).