7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide

C7H12O2S — CID 22081113

IUPAC7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide
SMILESCC1=CCCCCS1(=O)=O
InChIInChI=1S/C7H12O2S/c1-7-5-3-2-4-6-10(7,8)9/h5H,2-4,6H2,1H3
InChIKeyXNEGBBSGUKMTCV-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.49
Rot. Bonds

About 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide

7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide (PubChem CID 22081113) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide
PubChem CID22081113
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide
SMILESCC1=CCCCCS1(=O)=O
InChIInChI=1S/C7H12O2S/c1-7-5-3-2-4-6-10(7,8)9/h5H,2-4,6H2,1H3
InChIKeyXNEGBBSGUKMTCV-UHFFFAOYSA-N
XLogP1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide 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

Thiophene, 2,5-dihydro-2,4-dimethyl-, 1,1-dioxide
CID 24839
Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
Thiophene, 2,5-dihydro-2-methyl-, 1,1-dioxide
CID 22330
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
7-Methyl-2,3,4,5-tetrahydrothiepine 1-oxide
CID 12738409
(3S)-3-tert-butylsulfonylcycloheptene
CID 15550936
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
Thiophene, 2,3-dihydro-5-methyl-, 1,1-dioxide
CID 12266072
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
2-Hexenyl methyl sulfone
CID 129668047

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide (CID 22081113) is 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide is CC1=CCCCCS1(=O)=O.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide?
The InChIKey is XNEGBBSGUKMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-7-5-3-2-4-6-10(7,8)9/h5H,2-4,6H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide?
7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide has a molecular weight of 160.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide is sourced from PubChem (CID 22081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).