2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C11H22N2S — CID 112733964

IUPAC2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCSCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H22N2S/c1-14-9-8-12-5-3-7-13-6-2-4-11(13)10-12/h11H,2-10H2,1H3
InChIKeyPXRNGLNOCJPTJZ-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.52
Rot. Bonds3

About 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 112733964) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID112733964
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCSCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H22N2S/c1-14-9-8-12-5-3-7-13-6-2-4-11(13)10-12/h11H,2-10H2,1H3
InChIKeyPXRNGLNOCJPTJZ-UHFFFAOYSA-N
XLogP1.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
3-fluoro-1-(2-methylsulfanylethyl)azepane
CID 130891345
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
CID 63150721
2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79885800
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
2-(2-azidoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63150601
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
CID 55165795
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 112733964) is 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CSCCN1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PXRNGLNOCJPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-14-9-8-12-5-3-7-13-6-2-4-11(13)10-12/h11H,2-10H2,1H3.
What are the key properties of 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 214.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 112733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).