7-methyl-2,3,4,5-tetrahydrothiepine

C7H12S — CID 12613685

IUPAC7-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=CCCCCS1
InChIInChI=1S/C7H12S/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3
InChIKeyUIFSIWBWBQHRPV-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.81
Rot. Bonds

About 7-methyl-2,3,4,5-tetrahydrothiepine

7-methyl-2,3,4,5-tetrahydrothiepine (PubChem CID 12613685) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydrothiepine
PubChem CID12613685
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name7-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=CCCCCS1
InChIInChI=1S/C7H12S/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3
InChIKeyUIFSIWBWBQHRPV-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-methyl-2,3,4,5-tetrahydrothiepine 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

5-Methyl-2,3-dihydrothiophene
CID 559083
2H-Thiopyran,3,4-dihydro-6-methyl-
CID 139371
Cyclopentene, (methylthio)-
CID 5325880
Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
2-Ethyl-5-methyl-2,5-dihydrothiophene
CID 12204283
7-Methyl-2,3,4,5-tetrahydrothiepine 1-oxide
CID 12738409
2-Propyl-2,5-dihydrothiophene
CID 15032355
3-Ethylsulfanylcyclohexene
CID 10975594
5-Butyl-2,3-dihydrothiophene
CID 11062496
3-Methylsulfanylcyclopentene
CID 13244645
3-Ethylsulfanylcyclopentene
CID 13244646
3-Methylsulfanylcyclohexene
CID 13244647

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine (CID 12613685) is 7-methyl-2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydrothiepine?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydrothiepine is CC1=CCCCCS1.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydrothiepine?
The InChIKey is UIFSIWBWBQHRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydrothiepine?
7-methyl-2,3,4,5-tetrahydrothiepine has a molecular weight of 128.24 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5-tetrahydrothiepine is sourced from PubChem (CID 12613685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).