7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C13H23NOS — CID 115906269

IUPAC7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=CCSCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C13H23NOS/c1-4-8-16-9-6-14-11-10-5-7-15-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyUDBUXLMCAQFHBH-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.31
Rot. Bonds6

About 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 115906269) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID115906269
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=CCSCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C13H23NOS/c1-4-8-16-9-6-14-11-10-5-7-15-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyUDBUXLMCAQFHBH-UHFFFAOYSA-N
XLogP2.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863345
7,7-dimethyl-N-pent-4-en-2-yl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115906316
7,7-dimethyl-N-(4-methylsulfanylbutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115905849
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 64871843
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113352100
7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113326974
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 130646138
7,7-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864491
7,7-dimethyl-N-[(1-methylcyclobutyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115906414

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 115906269) is 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is C=CCSCCNC1C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is UDBUXLMCAQFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-4-8-16-9-6-14-11-10-5-7-15-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3.
What are the key properties of 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 241.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(2-prop-2-enylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 115906269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).