2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine

C7H13NS — CID 167150703

IUPAC2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC1=C(C)SCCCN1
InChIInChI=1S/C7H13NS/c1-6-7(2)9-5-3-4-8-6/h8H,3-5H2,1-2H3
InChIKeyIHLSELKUKNVDFB-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.96
Rot. Bonds

About 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine

2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine (PubChem CID 167150703) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
PubChem CID167150703
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC1=C(C)SCCCN1
InChIInChI=1S/C7H13NS/c1-6-7(2)9-5-3-4-8-6/h8H,3-5H2,1-2H3
InChIKeyIHLSELKUKNVDFB-UHFFFAOYSA-N
XLogP1.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine (CID 167150703) is 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine is CC1=C(C)SCCCN1.
What is the InChIKey of 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is IHLSELKUKNVDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-6-7(2)9-5-3-4-8-6/h8H,3-5H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine?
2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 143.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4,5,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 167150703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).