3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine

C8H13FS — CID 163607684

IUPAC3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine
SMILESCCC1C=C(F)CCSC1
InChIInChI=1S/C8H13FS/c1-2-7-5-8(9)3-4-10-6-7/h5,7H,2-4,6H2,1H3
InChIKeyHDEFNOQRAGBWGM-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.00
Rot. Bonds1

About 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine

3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine (PubChem CID 163607684) has the molecular formula C8H13FS and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine.

Molecular Properties

Compound Name3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine
PubChem CID163607684
Molecular FormulaC8H13FS
Molecular Weight160.26 g/mol
Exact Mass160.07
IUPAC Name3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine
SMILESCCC1C=C(F)CCSC1
InChIInChI=1S/C8H13FS/c1-2-7-5-8(9)3-4-10-6-7/h5,7H,2-4,6H2,1H3
InChIKeyHDEFNOQRAGBWGM-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-Methylpropyl)-2,3-dihydrothiophene
CID 89105514
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
CID 67802537
2-Fluoro-5-propan-2-yl-2,3-dihydrothiophene
CID 126565366
(Z)-5,5,5-trifluoro-4-methyl-3-propan-2-ylsulfanylpent-2-ene
CID 142856958
(Z)-5-fluoro-6-methyl-1-methylsulfanylhept-3-ene
CID 144197213
5-Methyl-2-(1,1,1-trifluoropropan-2-yl)-2,3-dihydrothiophene
CID 147361574
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
(2R)-2-(fluoromethyl)-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163983028
(2S,3R)-2-[(E)-2-fluoroethenyl]-3,4,5-trimethyl-2,3-dihydrothiophene
CID 164114816
(5Z,7Z)-5,6-difluoro-4-methyl-9-methylidene-3,4-dihydro-2H-thionine
CID 166823929
(3R)-2-[(S)-fluoro(methylsulfanyl)methyl]-3,5-dimethyl-2,3-dihydrothiophene
CID 173989263
5-Butan-2-yl-2,3-dihydrothiophene
CID 15191429

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine?
The IUPAC name of 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine (CID 163607684) is 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine.
What is the SMILES notation for 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine?
The canonical SMILES for 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine is CCC1C=C(F)CCSC1.
What is the InChIKey of 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine?
The InChIKey is HDEFNOQRAGBWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FS/c1-2-7-5-8(9)3-4-10-6-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine?
3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine has a molecular weight of 160.26 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-2,3,6,7-tetrahydrothiepine is sourced from PubChem (CID 163607684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).