2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine

C11H21NS — CID 171431883

IUPAC2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC(C)C1=C(C(C)C)SCCCN1
InChIInChI=1S/C11H21NS/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3
InChIKeyGPDCGJVMCXEABO-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.24
Rot. Bonds2

About 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine

2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine (PubChem CID 171431883) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
PubChem CID171431883
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC(C)C1=C(C(C)C)SCCCN1
InChIInChI=1S/C11H21NS/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3
InChIKeyGPDCGJVMCXEABO-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-3-athyl-5.6-dihydro-4H-1.4-thiazin
CID 55284857
2-Isopropyl-3-isobutyl-5,6-dihydro-4H-1,4-thiazin
CID 12998653
6-ethyl-5-propyl-3,4-dihydro-2H-1,4-thiazine
CID 85653077
2-Methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764479
5-Ethyl-3-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764504
4,5-Di(propan-2-yl)-2,3-dihydro-1,3-thiazole
CID 57632394
5,6-di(propan-2-yl)-3,4-dihydro-2H-1,4-thiazine
CID 57632397
2,4-Dimethyl-5-propan-2-yl-2,3-dihydro-1,3-thiazole
CID 58359101
6-methyl-5-propan-2-yl-3,4-dihydro-2H-1,4-thiazine
CID 89036740
5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-thiazine
CID 89041216
5,6-Di(propan-2-ylidene)-1,4-thiazepane
CID 90244235
4-Butan-2-yl-2,5-dimethyl-2,3-dihydro-1,3-thiazole
CID 130420194

Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine (CID 171431883) is 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine is CC(C)C1=C(C(C)C)SCCCN1.
What is the InChIKey of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is GPDCGJVMCXEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine?
2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 199.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 171431883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).