2-methylsulfanylcyclohepta-2,4,6-trien-1-one

C8H8OS — CID 12809906

IUPAC2-methylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESCSc1cccccc1=O
InChIInChI=1S/C8H8OS/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
InChIKeyRTWVFLZELBILSK-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.77
Rot. Bonds1

About 2-methylsulfanylcyclohepta-2,4,6-trien-1-one

2-methylsulfanylcyclohepta-2,4,6-trien-1-one (PubChem CID 12809906) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-methylsulfanylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methylsulfanylcyclohepta-2,4,6-trien-1-one
PubChem CID12809906
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name2-methylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESCSc1cccccc1=O
InChIInChI=1S/C8H8OS/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
InChIKeyRTWVFLZELBILSK-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Methylsulfanyl)pent-3-EN-2-one
CID 20521785
Methyl-(2-methylsulfanylcyclohepta-2,4,6-trien-1-ylidene)oxidanium iodide
CID 85565671
3-Methylthiocyclopentadienone
CID 129719196
Methylthiocyclopentadienone
CID 129719201
(E)-5-methylsulfanylhex-3-en-2-one
CID 11298038
(7-Oxocyclohepta-1,3,5-trien-1-yl) thiocyanate
CID 15692397
(3Z)-3-methylsulfanylhexa-3,5-dien-2-one
CID 15875873
3-methyl-2H-thiepin-5-one
CID 18339251
1-(2H-thiopyran-6-yl)ethanone
CID 20385910
(E)-6-butylsulfanylhex-3-en-2-one
CID 20521723
(E)-6-propylsulfanylhex-3-en-2-one
CID 20521740
(E)-5-methylsulfanylhept-3-en-2-one
CID 20521766

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methylsulfanylcyclohepta-2,4,6-trien-1-one (CID 12809906) is 2-methylsulfanylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methylsulfanylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methylsulfanylcyclohepta-2,4,6-trien-1-one is CSc1cccccc1=O.
What is the InChIKey of 2-methylsulfanylcyclohepta-2,4,6-trien-1-one?
The InChIKey is RTWVFLZELBILSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3.
What are the key properties of 2-methylsulfanylcyclohepta-2,4,6-trien-1-one?
2-methylsulfanylcyclohepta-2,4,6-trien-1-one has a molecular weight of 152.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12809906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).