6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane

C13H27NS — CID 114868765

IUPAC6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane
SMILESCC(C)CC1NCC(C)CSC1C(C)C
InChIInChI=1S/C13H27NS/c1-9(2)6-12-13(10(3)4)15-8-11(5)7-14-12/h9-14H,6-8H2,1-5H3
InChIKeyYHPDEQGVOFSWHH-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.40
Rot. Bonds3

About 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane

6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane (PubChem CID 114868765) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane
PubChem CID114868765
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane
SMILESCC(C)CC1NCC(C)CSC1C(C)C
InChIInChI=1S/C13H27NS/c1-9(2)6-12-13(10(3)4)15-8-11(5)7-14-12/h9-14H,6-8H2,1-5H3
InChIKeyYHPDEQGVOFSWHH-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylpropyl)azetidin-3-yl]methanol
CID 105428528
2-methyl-4-(2-methylpropyl)pyrrolidine
CID 82594318
2-methyl-4-(2-methylpropyl)thiolane
CID 57202596
[5-cyclopropyl-2-(2-methylpropyl)piperidin-3-yl]methanol
CID 83916879
4-methyl-2-(2-methylpropyl)-1,3-thiazolidine
CID 66218897
(3S,3aR,6aS)-5-methyl-3-(2-methylpropyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129498677
(3S,3aS,6aS)-5-methyl-3-(2-methylpropyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129498680
4-methyl-2-thia-6-azabicyclo[5.5.0]dodecane
CID 66226615
2-methyl-3-(2-methylpropyl)pyrrolidine
CID 62354199
5-(2-methylpropyl)-1,3-oxazolidine
CID 157110227
3,5-dichloro-2-propan-2-ylthiomorpholine
CID 57193552
2,3-dimethyl-5-(2-methylpropyl)piperazine
CID 547422

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane?
The IUPAC name of 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane (CID 114868765) is 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane?
The canonical SMILES for 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane is CC(C)CC1NCC(C)CSC1C(C)C.
What is the InChIKey of 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane?
The InChIKey is YHPDEQGVOFSWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-9(2)6-12-13(10(3)4)15-8-11(5)7-14-12/h9-14H,6-8H2,1-5H3.
What are the key properties of 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane?
6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane has a molecular weight of 229.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methylpropyl)-2-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 114868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).