4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

C13H25NS — CID 66234885

IUPAC4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCCCC1CCC2NC(C)CCSC2C1
InChIInChI=1S/C13H25NS/c1-3-4-11-5-6-12-13(9-11)15-8-7-10(2)14-12/h10-14H,3-9H2,1-2H3
InChIKeyZFMKKIUVKKXCNK-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.44
Rot. Bonds2

About 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66234885) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66234885
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCCCC1CCC2NC(C)CCSC2C1
InChIInChI=1S/C13H25NS/c1-3-4-11-5-6-12-13(9-11)15-8-7-10(2)14-12/h10-14H,3-9H2,1-2H3
InChIKeyZFMKKIUVKKXCNK-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine with MolForge

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Related Compounds

8-(Trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66217538
3-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
CID 66224368
2-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
CID 66224693
3-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66225720
2-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66226501
4-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66233298
4-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
CID 66233758
N-(4-methylcyclohexyl)thian-4-amine
CID 43394875
4-methyl-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 60663692
2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
CID 67912948
N-[1-[4-(trimethyl-lambda4-sulfanyl)cyclohexyl]ethyl]propan-2-amine
CID 123593669
N-methyl-4-(methylsulfanylmethyl)cyclohexan-1-amine
CID 131187913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66234885) is 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is CCCC1CCC2NC(C)CCSC2C1.
What is the InChIKey of 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is ZFMKKIUVKKXCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-4-11-5-6-12-13(9-11)15-8-7-10(2)14-12/h10-14H,3-9H2,1-2H3.
What are the key properties of 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 227.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66234885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).