2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane

C13H27NOS — CID 170264502

IUPAC2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane
SMILESC=CC(C)(C)CS(=O)(CC(C)(C)CC)=NC
InChIInChI=1S/C13H27NOS/c1-8-12(3,4)10-16(15,14-7)11-13(5,6)9-2/h8H,1,9-11H2,2-7H3
InChIKeyJBBNQLZEJLSNED-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.73
Rot. Bonds6

About 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane

2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane (PubChem CID 170264502) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Name2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane
PubChem CID170264502
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane
SMILESC=CC(C)(C)CS(=O)(CC(C)(C)CC)=NC
InChIInChI=1S/C13H27NOS/c1-8-12(3,4)10-16(15,14-7)11-13(5,6)9-2/h8H,1,9-11H2,2-7H3
InChIKeyJBBNQLZEJLSNED-UHFFFAOYSA-N
XLogP3.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylpent-1-ene;ethane
CID 142059460
diethyl-methylimino-oxo-λ6-sulfane
CID 58308321
but-1-ene;3,3-dimethylpent-1-ene;ethane;ethene
CID 142056608
3,3-diethyl-5,5-dimethylhept-1-ene
CID 123741463
2-ethyl-2,3,3-trimethylpent-4-enal
CID 145209008
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
N-ethyl-3,3-dimethylpent-4-en-1-imine
CID 13119720
3-hydroxypent-1-ene-3-sulfonic acid
CID 141483344
3,3,6-trimethyloct-1-ene
CID 123906537
3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene
CID 89321533
2,3-dimethylpent-1-ene;3,3-dimethylpent-1-ene
CID 158024808
tert-butyl(2,2-dimethylbut-3-enyl)silane
CID 123600607

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane?
The IUPAC name of 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane (CID 170264502) is 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane.
What is the SMILES notation for 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane?
The canonical SMILES for 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane is C=CC(C)(C)CS(=O)(CC(C)(C)CC)=NC.
What is the InChIKey of 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane?
The InChIKey is JBBNQLZEJLSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-8-12(3,4)10-16(15,14-7)11-13(5,6)9-2/h8H,1,9-11H2,2-7H3.
What are the key properties of 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane?
2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane has a molecular weight of 245.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbut-3-enyl-(2,2-dimethylbutyl)-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 170264502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).