2,3-dihydrothiepine

C6H8S — CID 640540

IUPAC2,3-dihydrothiepine
SMILESC1=CCCSC=C1
InChIInChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2
InChIKeyQSZUTAPGRWXHEO-UHFFFAOYSA-N
MW112.20 g/mol
LogP2.19
Rot. Bonds

About 2,3-dihydrothiepine

2,3-dihydrothiepine (PubChem CID 640540) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 2,3-dihydrothiepine.

Molecular Properties

Compound Name2,3-dihydrothiepine
PubChem CID640540
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name2,3-dihydrothiepine
SMILESC1=CCCSC=C1
InChIInChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2
InChIKeyQSZUTAPGRWXHEO-UHFFFAOYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-(2H)-thiapyran
CID 527054
2-(Methylsulfanyl)cyclohepta-2,4,6-triene-1-thione
CID 2762530
5-Methylsulfanylcyclopenta-1,3-diene
CID 11984643
6-ethyl-2H-thiopyran
CID 19737637
4-Ethylthiocyclopentadiene
CID 68403138
Di(1-cyclohepta-2,4,6-trienyl)sulfane
CID 86130057
2-Ethyl-1-methylthiophen-1-ium
CID 138976345
9-Thiabicyclo(4.2.1)nona-2,4,7-triene
CID 142030
6-Fluoro-2,3-dihydrothionine
CID 91360454
2-ethyl-2H-thiopyran
CID 527052
(2R)-2-methyl-2H-thiopyran
CID 148854716
3,4a-dihydro-2H-cyclohepta[b][1,4]dithiine
CID 12416148

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothiepine?
The IUPAC name of 2,3-dihydrothiepine (CID 640540) is 2,3-dihydrothiepine.
What is the SMILES notation for 2,3-dihydrothiepine?
The canonical SMILES for 2,3-dihydrothiepine is C1=CCCSC=C1.
What is the InChIKey of 2,3-dihydrothiepine?
The InChIKey is QSZUTAPGRWXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2.
What are the key properties of 2,3-dihydrothiepine?
2,3-dihydrothiepine has a molecular weight of 112.20 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothiepine is sourced from PubChem (CID 640540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).