7,7-dimethyl-2H-1,4-thiazepine

C7H11NS — CID 144615509

IUPAC7,7-dimethyl-2H-1,4-thiazepine
SMILESCC1(C)C=CN=CCS1
InChIInChI=1S/C7H11NS/c1-7(2)3-4-8-5-6-9-7/h3-5H,6H2,1-2H3
InChIKeyBDQDRBYHYOORLG-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.10
Rot. Bonds

About 7,7-dimethyl-2H-1,4-thiazepine

7,7-dimethyl-2H-1,4-thiazepine (PubChem CID 144615509) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 7,7-dimethyl-2H-1,4-thiazepine.

Molecular Properties

Compound Name7,7-dimethyl-2H-1,4-thiazepine
PubChem CID144615509
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name7,7-dimethyl-2H-1,4-thiazepine
SMILESCC1(C)C=CN=CCS1
InChIInChI=1S/C7H11NS/c1-7(2)3-4-8-5-6-9-7/h3-5H,6H2,1-2H3
InChIKeyBDQDRBYHYOORLG-UHFFFAOYSA-N
XLogP2.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-1,4-thiazepine
CID 19766147

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2H-1,4-thiazepine?
The IUPAC name of 7,7-dimethyl-2H-1,4-thiazepine (CID 144615509) is 7,7-dimethyl-2H-1,4-thiazepine.
What is the SMILES notation for 7,7-dimethyl-2H-1,4-thiazepine?
The canonical SMILES for 7,7-dimethyl-2H-1,4-thiazepine is CC1(C)C=CN=CCS1.
What is the InChIKey of 7,7-dimethyl-2H-1,4-thiazepine?
The InChIKey is BDQDRBYHYOORLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-7(2)3-4-8-5-6-9-7/h3-5H,6H2,1-2H3.
What are the key properties of 7,7-dimethyl-2H-1,4-thiazepine?
7,7-dimethyl-2H-1,4-thiazepine has a molecular weight of 141.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2H-1,4-thiazepine is sourced from PubChem (CID 144615509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).