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

C6H10OS — CID 12738408

IUPAC2,3,4,5-tetrahydrothiepine 1-oxide
SMILESO=S1C=CCCCC1
InChIInChI=1S/C6H10OS/c7-8-5-3-1-2-4-6-8/h3,5H,1-2,4,6H2
InChIKeyQRQCTIZXQXOADK-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.43
Rot. Bonds

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

2,3,4,5-tetrahydrothiepine 1-oxide (PubChem CID 12738408) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydrothiepine 1-oxide.

Molecular Properties

Compound Name2,3,4,5-tetrahydrothiepine 1-oxide
PubChem CID12738408
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name2,3,4,5-tetrahydrothiepine 1-oxide
SMILESO=S1C=CCCCC1
InChIInChI=1S/C6H10OS/c7-8-5-3-1-2-4-6-8/h3,5H,1-2,4,6H2
InChIKeyQRQCTIZXQXOADK-UHFFFAOYSA-N
XLogP1.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,5-Tetrahydrothiepine
CID 12613679
Dihydrothiopyranone
CID 10920490
Methyl dihydro thiophenone
CID 68099525
3-Buten-1-yl methyl sulfoxide
CID 543215
(2S)-2-prop-2-enylthiolane 1-oxide
CID 101666748
(2R)-2-prop-2-enylthiolane 1-oxide
CID 101666749
CID 134881566
CID 134881566
3-Buten-1-yl ethenyl sulfoxide
CID 543211
2,3,4,5-Tetrahydrothiepine 1,1-dioxide
CID 15324593
5-Ethenylsulfonylpent-1-ene
CID 20616006
4-Methylsulfonylhex-1-ene
CID 22082516
1-Ethylsulfinylhex-1-ene
CID 53793254

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydrothiepine 1-oxide?
The IUPAC name of 2,3,4,5-tetrahydrothiepine 1-oxide (CID 12738408) is 2,3,4,5-tetrahydrothiepine 1-oxide.
What is the SMILES notation for 2,3,4,5-tetrahydrothiepine 1-oxide?
The canonical SMILES for 2,3,4,5-tetrahydrothiepine 1-oxide is O=S1C=CCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydrothiepine 1-oxide?
The InChIKey is QRQCTIZXQXOADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c7-8-5-3-1-2-4-6-8/h3,5H,1-2,4,6H2.
What are the key properties of 2,3,4,5-tetrahydrothiepine 1-oxide?
2,3,4,5-tetrahydrothiepine 1-oxide has a molecular weight of 130.21 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydrothiepine 1-oxide is sourced from PubChem (CID 12738408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).