2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine

C13H25NS — CID 171431847

IUPAC2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC(C)(C)C1=C(C(C)(C)C)SCCCN1
InChIInChI=1S/C13H25NS/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3
InChIKeyVCHWPANPYBJTFK-UHFFFAOYSA-N
MW227.42 g/mol
LogP4.02
Rot. Bonds

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

2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine (PubChem CID 171431847) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
PubChem CID171431847
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
SMILESCC(C)(C)C1=C(C(C)(C)C)SCCCN1
InChIInChI=1S/C13H25NS/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3
InChIKeyVCHWPANPYBJTFK-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-ditert-butyl-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-Tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764484
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
5-Ethyl-2-methyl-4-propyl-2,3-dihydro-1,3-thiazole
CID 132196857
ethane;2-methyl-N-(1-methylsulfanylethyl)pent-2-en-3-amine
CID 141769252

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine (CID 171431847) is 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine is CC(C)(C)C1=C(C(C)(C)C)SCCCN1.
What is the InChIKey of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is VCHWPANPYBJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine?
2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 227.42 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 171431847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).