2,3,4,5-tetrahydrothiepine

C6H10S — CID 12613679

IUPAC2,3,4,5-tetrahydrothiepine
SMILESC1=CSCCCC1
InChIInChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2
InChIKeyVRKPANGTGANDRQ-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.42
Rot. Bonds

About 2,3,4,5-tetrahydrothiepine

2,3,4,5-tetrahydrothiepine (PubChem CID 12613679) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydrothiepine
PubChem CID12613679
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name2,3,4,5-tetrahydrothiepine
SMILESC1=CSCCCC1
InChIInChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2
InChIKeyVRKPANGTGANDRQ-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydrothiepine?
The IUPAC name of 2,3,4,5-tetrahydrothiepine (CID 12613679) is 2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for 2,3,4,5-tetrahydrothiepine?
The canonical SMILES for 2,3,4,5-tetrahydrothiepine is C1=CSCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydrothiepine?
The InChIKey is VRKPANGTGANDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2.
What are the key properties of 2,3,4,5-tetrahydrothiepine?
2,3,4,5-tetrahydrothiepine has a molecular weight of 114.21 g/mol, XLogP of 2.42, 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 is sourced from PubChem (CID 12613679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).