2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane

C9H18N2S — CID 146439857

IUPAC2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane
SMILESCC(C)N1CCCC2C1CN2S
InChIInChI=1S/C9H18N2S/c1-7(2)10-5-3-4-8-9(10)6-11(8)12/h7-9,12H,3-6H2,1-2H3
InChIKeyQOMWPSYEIUBKCP-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.39
Rot. Bonds1

About 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane

2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane (PubChem CID 146439857) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane
PubChem CID146439857
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane
SMILESCC(C)N1CCCC2C1CN2S
InChIInChI=1S/C9H18N2S/c1-7(2)10-5-3-4-8-9(10)6-11(8)12/h7-9,12H,3-6H2,1-2H3
InChIKeyQOMWPSYEIUBKCP-UHFFFAOYSA-N
XLogP1.39
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-propan-2-yl-2-[5-(7-propan-2-yl-2,7-diazabicyclo[4.2.0]octan-2-yl)hexan-2-yl]-2,7-diazabicyclo[4.2.0]octane
CID 135176148
1-tert-butyl-5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
CID 164706311
4-(1-propan-2-ylpyrrolidin-2-yl)piperidine
CID 66273659
6-methyl-1-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 89346367
2-(1-propan-2-ylpyrrolidin-2-yl)cyclopentan-1-one
CID 79544025
6-methyl-2-propan-2-yl-2,6-diazabicyclo[3.2.0]heptane
CID 167300749
1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 58339116
1-methyl-5-(1-propan-2-ylpyrrolidin-2-yl)pyrrolidin-2-one
CID 170740192
(2S)-1,2-di(propan-2-yl)pyrrolidine
CID 59966007
(2R)-1,2-di(propan-2-yl)pyrrolidine
CID 59965991
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
4-ethyl-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 89228890

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane?
The IUPAC name of 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane (CID 146439857) is 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane?
The canonical SMILES for 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane is CC(C)N1CCCC2C1CN2S.
What is the InChIKey of 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane?
The InChIKey is QOMWPSYEIUBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-7(2)10-5-3-4-8-9(10)6-11(8)12/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane?
2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane has a molecular weight of 186.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-sulfanyl-2,7-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 146439857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).