3,4,6,7-tetramethyl-2,5-dihydrothiepine

C10H16S — CID 18339224

IUPAC3,4,6,7-tetramethyl-2,5-dihydrothiepine
SMILESCC1=C(C)CC(C)=C(C)SC1
InChIInChI=1S/C10H16S/c1-7-5-8(2)10(4)11-6-9(7)3/h5-6H2,1-4H3
InChIKeySKHRGSHWLDXHSA-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.75
Rot. Bonds

About 3,4,6,7-tetramethyl-2,5-dihydrothiepine

3,4,6,7-tetramethyl-2,5-dihydrothiepine (PubChem CID 18339224) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 3,4,6,7-tetramethyl-2,5-dihydrothiepine.

Molecular Properties

Compound Name3,4,6,7-tetramethyl-2,5-dihydrothiepine
PubChem CID18339224
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name3,4,6,7-tetramethyl-2,5-dihydrothiepine
SMILESCC1=C(C)CC(C)=C(C)SC1
InChIInChI=1S/C10H16S/c1-7-5-8(2)10(4)11-6-9(7)3/h5-6H2,1-4H3
InChIKeySKHRGSHWLDXHSA-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetramethyl-2,5-dihydrothiepine?
The IUPAC name of 3,4,6,7-tetramethyl-2,5-dihydrothiepine (CID 18339224) is 3,4,6,7-tetramethyl-2,5-dihydrothiepine.
What is the SMILES notation for 3,4,6,7-tetramethyl-2,5-dihydrothiepine?
The canonical SMILES for 3,4,6,7-tetramethyl-2,5-dihydrothiepine is CC1=C(C)CC(C)=C(C)SC1.
What is the InChIKey of 3,4,6,7-tetramethyl-2,5-dihydrothiepine?
The InChIKey is SKHRGSHWLDXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-7-5-8(2)10(4)11-6-9(7)3/h5-6H2,1-4H3.
What are the key properties of 3,4,6,7-tetramethyl-2,5-dihydrothiepine?
3,4,6,7-tetramethyl-2,5-dihydrothiepine has a molecular weight of 168.30 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetramethyl-2,5-dihydrothiepine is sourced from PubChem (CID 18339224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).