2,3-dimethyl-2,3,4,5-tetrahydrothiepine

C8H14S — CID 58293735

IUPAC2,3-dimethyl-2,3,4,5-tetrahydrothiepine
SMILESCC1CCC=CSC1C
InChIInChI=1S/C8H14S/c1-7-5-3-4-6-9-8(7)2/h4,6-8H,3,5H2,1-2H3
InChIKeyUORVNGHZYIWMCW-UHFFFAOYSA-N
MW142.27 g/mol
LogP3.05
Rot. Bonds

About 2,3-dimethyl-2,3,4,5-tetrahydrothiepine

2,3-dimethyl-2,3,4,5-tetrahydrothiepine (PubChem CID 58293735) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 2,3-dimethyl-2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name2,3-dimethyl-2,3,4,5-tetrahydrothiepine
PubChem CID58293735
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name2,3-dimethyl-2,3,4,5-tetrahydrothiepine
SMILESCC1CCC=CSC1C
InChIInChI=1S/C8H14S/c1-7-5-3-4-6-9-8(7)2/h4,6-8H,3,5H2,1-2H3
InChIKeyUORVNGHZYIWMCW-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2,3,4,5-tetrahydrothiepine?
The IUPAC name of 2,3-dimethyl-2,3,4,5-tetrahydrothiepine (CID 58293735) is 2,3-dimethyl-2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for 2,3-dimethyl-2,3,4,5-tetrahydrothiepine?
The canonical SMILES for 2,3-dimethyl-2,3,4,5-tetrahydrothiepine is CC1CCC=CSC1C.
What is the InChIKey of 2,3-dimethyl-2,3,4,5-tetrahydrothiepine?
The InChIKey is UORVNGHZYIWMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-7-5-3-4-6-9-8(7)2/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 2,3-dimethyl-2,3,4,5-tetrahydrothiepine?
2,3-dimethyl-2,3,4,5-tetrahydrothiepine has a molecular weight of 142.27 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2,3,4,5-tetrahydrothiepine is sourced from PubChem (CID 58293735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).