1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine

C12H27NOS — CID 64657180

IUPAC1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCCCS(=O)CC(NCC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-8-9-15(14)10-11(13-7-2)12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyPBFQTSIZAHHFKB-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.56
Rot. Bonds7

About 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine

1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine (PubChem CID 64657180) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
PubChem CID64657180
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCCCS(=O)CC(NCC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-8-9-15(14)10-11(13-7-2)12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyPBFQTSIZAHHFKB-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine (CID 64657180) is 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine is CCCCS(=O)CC(NCC)C(C)(C)C.
What is the InChIKey of 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine?
The InChIKey is PBFQTSIZAHHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-6-8-9-15(14)10-11(13-7-2)12(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine?
1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 64657180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).