2-methyl-4,5-dihydro-1,3-thiazepine

C6H9NS — CID 123811223

IUPAC2-methyl-4,5-dihydro-1,3-thiazepine
SMILESCC1=NCCC=CS1
InChIInChI=1S/C6H9NS/c1-6-7-4-2-3-5-8-6/h3,5H,2,4H2,1H3
InChIKeyXBBYDBIBHIVKCQ-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.06
Rot. Bonds

About 2-methyl-4,5-dihydro-1,3-thiazepine

2-methyl-4,5-dihydro-1,3-thiazepine (PubChem CID 123811223) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-1,3-thiazepine.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-1,3-thiazepine
PubChem CID123811223
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-methyl-4,5-dihydro-1,3-thiazepine
SMILESCC1=NCCC=CS1
InChIInChI=1S/C6H9NS/c1-6-7-4-2-3-5-8-6/h3,5H,2,4H2,1H3
InChIKeyXBBYDBIBHIVKCQ-UHFFFAOYSA-N
XLogP2.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Butenimidothioic acid, N-2-propenyl-, methyl ester
CID 12140002
N-propan-2-yl-3H-thiophen-2-imine
CID 67744151
2-Prop-2-enyl-4,5-dihydro-1,3-thiazole
CID 69235546
[(E)-prop-1-enyl] N-methylethanimidothioate
CID 89266207
methyl N-methylbut-3-enimidothioate
CID 91074924
prop-1-enyl N-methylethanimidothioate
CID 124034581
pent-4-en-2-yl N-ethylethanimidothioate
CID 126621407
4-ethyl-2-methyl-4H-1,3-thiazine
CID 126757121
methyl N-[(Z)-but-1-enyl]ethanimidothioate
CID 139305459
[(E)-but-1-enyl] N-methylethanimidothioate
CID 142855409
2-Ethyl-6,7-dihydro-1,3-thiazepine
CID 167297651
2,6-dimethyl-6H-1,3-thiazine
CID 141851059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-1,3-thiazepine?
The IUPAC name of 2-methyl-4,5-dihydro-1,3-thiazepine (CID 123811223) is 2-methyl-4,5-dihydro-1,3-thiazepine.
What is the SMILES notation for 2-methyl-4,5-dihydro-1,3-thiazepine?
The canonical SMILES for 2-methyl-4,5-dihydro-1,3-thiazepine is CC1=NCCC=CS1.
What is the InChIKey of 2-methyl-4,5-dihydro-1,3-thiazepine?
The InChIKey is XBBYDBIBHIVKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-6-7-4-2-3-5-8-6/h3,5H,2,4H2,1H3.
What are the key properties of 2-methyl-4,5-dihydro-1,3-thiazepine?
2-methyl-4,5-dihydro-1,3-thiazepine has a molecular weight of 127.21 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-1,3-thiazepine is sourced from PubChem (CID 123811223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).