3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane

C7H13NS — CID 135191178

IUPAC3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane
SMILESCCSN1CC2CC2C1
InChIInChI=1S/C7H13NS/c1-2-9-8-4-6-3-7(6)5-8/h6-7H,2-5H2,1H3
InChIKeyGXDBKKCKNDLKFO-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.61
Rot. Bonds2

About 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane

3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane (PubChem CID 135191178) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane
PubChem CID135191178
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane
SMILESCCSN1CC2CC2C1
InChIInChI=1S/C7H13NS/c1-2-9-8-4-6-3-7(6)5-8/h6-7H,2-5H2,1H3
InChIKeyGXDBKKCKNDLKFO-UHFFFAOYSA-N
XLogP1.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-azabicyclo[3.1.0]hexane
CID 69176949
1-ethylsulfanyl-3-methylpiperidine
CID 142366557
1,3-dichloro-5-ethylsulfanyl-1,3,5-triazinane
CID 19598910
3-hexan-3-yl-3-azabicyclo[3.1.0]hexane
CID 139359244
1,2-dichlorobenzene;3-propyl-3-azabicyclo[3.1.0]hexane
CID 143403306
3-methyl-3-azabicyclo[3.1.0]hexane;N-methylmethanamine
CID 142484502
5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130804481
2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987265
ethane;3-methyl-3-azabicyclo[3.1.0]hexane;1-methylazetidine;1-methylpyrrolidine
CID 162220715
8-ethylsulfanyl-3-methyl-3-azabicyclo[3.2.1]octane
CID 177032468
3-sulfanyl-3-azabicyclo[3.1.0]hexane
CID 121367107
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane (CID 135191178) is 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane is CCSN1CC2CC2C1.
What is the InChIKey of 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is GXDBKKCKNDLKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-9-8-4-6-3-7(6)5-8/h6-7H,2-5H2,1H3.
What are the key properties of 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane?
3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 143.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135191178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).