7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol

C9H18N2S — CID 142608904

IUPAC7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol
SMILESCC1(S)CCNC2CCNC2C1
InChIInChI=1S/C9H18N2S/c1-9(12)3-5-11-7-2-4-10-8(7)6-9/h7-8,10-12H,2-6H2,1H3
InChIKeyUGUDEFOBIGMPJZ-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.79
Rot. Bonds

About 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol

7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol (PubChem CID 142608904) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol.

Molecular Properties

Compound Name7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol
PubChem CID142608904
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol
SMILESCC1(S)CCNC2CCNC2C1
InChIInChI=1S/C9H18N2S/c1-9(12)3-5-11-7-2-4-10-8(7)6-9/h7-8,10-12H,2-6H2,1H3
InChIKeyUGUDEFOBIGMPJZ-UHFFFAOYSA-N
XLogP0.79
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
CID 58044710
7,7-dimethyl-1,2,3,4,4a,5,6,8,9,9a-decahydrocyclohepta[b]pyridine
CID 143671086
N,4,4-trimethylpiperidin-2-amine
CID 145309299
4,4-dimethyl-2-piperidin-2-ylcyclohexan-1-ol
CID 79559740
5,5-difluoro-7,7-dimethyl-1,2,3,4,4a,6,8,8a-octahydroquinoline
CID 105455498
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol
CID 89251061
2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane
CID 139317995
1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine
CID 68900262
1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol
CID 167288233
(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyrazine;dihydrochloride
CID 155978102

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol?
The IUPAC name of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol (CID 142608904) is 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol.
What is the SMILES notation for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol?
The canonical SMILES for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol is CC1(S)CCNC2CCNC2C1.
What is the InChIKey of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol?
The InChIKey is UGUDEFOBIGMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(12)3-5-11-7-2-4-10-8(7)6-9/h7-8,10-12H,2-6H2,1H3.
What are the key properties of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol?
7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol has a molecular weight of 186.32 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol is sourced from PubChem (CID 142608904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).