6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine

C10H19NS — CID 123460923

IUPAC6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine
SMILESCCC1(C)C=CCCNC1SC
InChIInChI=1S/C10H19NS/c1-4-10(2)7-5-6-8-11-9(10)12-3/h5,7,9,11H,4,6,8H2,1-3H3
InChIKeyIECNEBHXXJEPMQ-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.64
Rot. Bonds2

About 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine

6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine (PubChem CID 123460923) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine.

Molecular Properties

Compound Name6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine
PubChem CID123460923
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine
SMILESCCC1(C)C=CCCNC1SC
InChIInChI=1S/C10H19NS/c1-4-10(2)7-5-6-8-11-9(10)12-3/h5,7,9,11H,4,6,8H2,1-3H3
InChIKeyIECNEBHXXJEPMQ-UHFFFAOYSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
CID 70439094
(6Z,9R)-2,9-dimethyl-2,3,4,5,8,9-hexahydro-1,3-thiazonine
CID 89340268
(E,1S,2S,3S)-N,2,3-trimethyl-1-methylsulfanylhex-4-en-1-amine
CID 163582264
(Z)-N-ethyl-2-(methylsulfanylmethyl)hex-4-en-1-amine
CID 167045695
N-ethyl-2-methyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640624
N-ethyl-2-(2-ethylsulfanylethyl)-2-methylbut-3-en-1-amine
CID 102640777
2-methyl-2-(2-methylsulfanylethyl)-N-propylbut-3-en-1-amine
CID 102640790
2-(2-ethylsulfanylethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640941
2-methyl-2-(2-methylsulfanylethyl)-N-propan-2-ylbut-3-en-1-amine
CID 102640953
N-tert-butyl-2-methyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102641280
2-methyl-N-(2-methylpropyl)-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102641448
2-(2-ethylsulfanylethyl)-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
CID 102641599

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine?
The IUPAC name of 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine (CID 123460923) is 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine.
What is the SMILES notation for 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine?
The canonical SMILES for 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine is CCC1(C)C=CCCNC1SC.
What is the InChIKey of 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine?
The InChIKey is IECNEBHXXJEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-10(2)7-5-6-8-11-9(10)12-3/h5,7,9,11H,4,6,8H2,1-3H3.
What are the key properties of 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine?
6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine has a molecular weight of 185.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methyl-7-methylsulfanyl-1,2,3,7-tetrahydroazepine is sourced from PubChem (CID 123460923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).