2-propan-2-yl-1,4-thiazepine

C8H11NS — CID 19766156

IUPAC2-propan-2-yl-1,4-thiazepine
SMILESCC(C)C1=CN=CC=CS1
InChIInChI=1S/C8H11NS/c1-7(2)8-6-9-4-3-5-10-8/h3-7H,1-2H3
InChIKeyCRCMLNXTFHNYSP-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.82
Rot. Bonds1

About 2-propan-2-yl-1,4-thiazepine

2-propan-2-yl-1,4-thiazepine (PubChem CID 19766156) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-propan-2-yl-1,4-thiazepine.

Molecular Properties

Compound Name2-propan-2-yl-1,4-thiazepine
PubChem CID19766156
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-propan-2-yl-1,4-thiazepine
SMILESCC(C)C1=CN=CC=CS1
InChIInChI=1S/C8H11NS/c1-7(2)8-6-9-4-3-5-10-8/h3-7H,1-2H3
InChIKeyCRCMLNXTFHNYSP-UHFFFAOYSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-1,4-thiazepine
CID 19766147
2-Propyl-1,4-thiazepine
CID 19766158
4-Ethenyl-3-methylsulfanyl-3,4-dihydropyridine
CID 130242600
2-methyl-6-propan-2-yl-2H-1,4-thiazine
CID 132187003
4-Methyl-4-methylsulfanylazepine
CID 138721240
N-[(Z)-3-methyl-5-methylsulfanylpent-1-enyl]ethanimine
CID 139514862
N-[(Z)-(2-methylidenethiophen-3-ylidene)methyl]ethanimine
CID 143899913
N-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]ethanimine
CID 146207506
N-[(Z)-2-ethenylsulfanyl-3-methylbut-1-enyl]ethanimine
CID 146493360

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4-thiazepine?
The IUPAC name of 2-propan-2-yl-1,4-thiazepine (CID 19766156) is 2-propan-2-yl-1,4-thiazepine.
What is the SMILES notation for 2-propan-2-yl-1,4-thiazepine?
The canonical SMILES for 2-propan-2-yl-1,4-thiazepine is CC(C)C1=CN=CC=CS1.
What is the InChIKey of 2-propan-2-yl-1,4-thiazepine?
The InChIKey is CRCMLNXTFHNYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7(2)8-6-9-4-3-5-10-8/h3-7H,1-2H3.
What are the key properties of 2-propan-2-yl-1,4-thiazepine?
2-propan-2-yl-1,4-thiazepine has a molecular weight of 153.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4-thiazepine is sourced from PubChem (CID 19766156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).