2,7-dihydrothiepine

C6H8S — CID 640541

IUPAC2,7-dihydrothiepine
SMILESC1=CCSCC=C1
InChIInChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-4H,5-6H2
InChIKeyPHKNVGRJVJKPQQ-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.85
Rot. Bonds

About 2,7-dihydrothiepine

2,7-dihydrothiepine (PubChem CID 640541) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 2,7-dihydrothiepine.

Molecular Properties

Compound Name2,7-dihydrothiepine
PubChem CID640541
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name2,7-dihydrothiepine
SMILESC1=CCSCC=C1
InChIInChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-4H,5-6H2
InChIKeyPHKNVGRJVJKPQQ-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-dihydrothiepine?
The IUPAC name of 2,7-dihydrothiepine (CID 640541) is 2,7-dihydrothiepine.
What is the SMILES notation for 2,7-dihydrothiepine?
The canonical SMILES for 2,7-dihydrothiepine is C1=CCSCC=C1.
What is the InChIKey of 2,7-dihydrothiepine?
The InChIKey is PHKNVGRJVJKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-4H,5-6H2.
What are the key properties of 2,7-dihydrothiepine?
2,7-dihydrothiepine has a molecular weight of 112.20 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydrothiepine is sourced from PubChem (CID 640541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).