2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan

C8H14OS — CID 118210059

IUPAC2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan
SMILESC1CC2CCSCCC2O1
InChIInChI=1S/C8H14OS/c1-4-9-8-3-6-10-5-2-7(1)8/h7-8H,1-6H2
InChIKeySANQGRGWNQRXSS-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.92
Rot. Bonds

About 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan

2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan (PubChem CID 118210059) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan.

Molecular Properties

Compound Name2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan
PubChem CID118210059
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan
SMILESC1CC2CCSCCC2O1
InChIInChI=1S/C8H14OS/c1-4-9-8-3-6-10-5-2-7(1)8/h7-8H,1-6H2
InChIKeySANQGRGWNQRXSS-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan with MolForge

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Related Compounds

2-cyclopropyloxetane
CID 102488279
2,3,3a,4,5,7,8,8a-octahydrofuro[2,3-d]oxepine
CID 118209812
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216
2-(4-methylcyclohexyl)oxetane
CID 59188362
(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90136279
(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole;hydrochloride
CID 66582615
(2R,4R)-2-(oxan-4-yl)oxan-4-ol
CID 95335722
2-cyclopropyl-N-(thietan-3-yl)oxan-4-amine
CID 131036142
(2R,4S)-2-cyclopropyl-4-methyloxane
CID 118913002
(2R,4S)-2-cyclopropyloxan-4-amine
CID 82651260
2-(oxan-4-yl)morpholine;hydrochloride
CID 139026622
(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]thiopyran
CID 22215290

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan?
The IUPAC name of 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan (CID 118210059) is 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan.
What is the SMILES notation for 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan?
The canonical SMILES for 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan is C1CC2CCSCCC2O1.
What is the InChIKey of 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan?
The InChIKey is SANQGRGWNQRXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-9-8-3-6-10-5-2-7(1)8/h7-8H,1-6H2.
What are the key properties of 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan?
2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan has a molecular weight of 158.27 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan is sourced from PubChem (CID 118210059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).