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

C7H12OS — CID 12738409

IUPAC7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide
SMILESCC1=CCCCCS1=O
InChIInChI=1S/C7H12OS/c1-7-5-3-2-4-6-9(7)8/h5H,2-4,6H2,1H3
InChIKeyDLCBCTFNOZLDNE-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.82
Rot. Bonds

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

7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide (PubChem CID 12738409) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide
PubChem CID12738409
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide
SMILESCC1=CCCCCS1=O
InChIInChI=1S/C7H12OS/c1-7-5-3-2-4-6-9(7)8/h5H,2-4,6H2,1H3
InChIKeyDLCBCTFNOZLDNE-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-1-methylsulfinyloct-3-ene
CID 14024908
6-methyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 12610444
Butylthiosulfolene
CID 129790363
(1S,2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 134994578
(R,S)-2-Propyl-2,5-dihydro-thiophene 1,1-dioxide
CID 15984705
(E)-2-Ethylidenetetrahydrothiophene 1-oxide
CID 6421279
3-(4-Methylpent-3-enyl)-2,5-dihydrothiophene 1-oxide
CID 10749998
(2R)-4,5-dimethyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 15318730
7-Methyl-2,3,4,5-tetrahydrothiepine
CID 12613685
2-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20234630
2,6-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20234631
7-Methyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide
CID 22081113

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide (CID 12738409) is 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide is CC1=CCCCCS1=O.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide?
The InChIKey is DLCBCTFNOZLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7-5-3-2-4-6-9(7)8/h5H,2-4,6H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide?
7-methyl-2,3,4,5-tetrahydrothiepine 1-oxide has a molecular weight of 144.24 g/mol, XLogP of 1.82, 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 1-oxide is sourced from PubChem (CID 12738409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).