1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine

C13H29NOS — CID 64651287

IUPAC1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)C(C)CC)C(C)(C)C
InChIInChI=1S/C13H29NOS/c1-7-9-14-12(13(4,5)6)10-16(15)11(3)8-2/h11-12,14H,7-10H2,1-6H3
InChIKeySLXXEFAEGHRNPV-UHFFFAOYSA-N
MW247.45 g/mol
LogP2.95
Rot. Bonds7

About 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine

1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine (PubChem CID 64651287) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine
PubChem CID64651287
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)C(C)CC)C(C)(C)C
InChIInChI=1S/C13H29NOS/c1-7-9-14-12(13(4,5)6)10-16(15)11(3)8-2/h11-12,14H,7-10H2,1-6H3
InChIKeySLXXEFAEGHRNPV-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine?
The IUPAC name of 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine (CID 64651287) is 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine is CCCNC(CS(=O)C(C)CC)C(C)(C)C.
What is the InChIKey of 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine?
The InChIKey is SLXXEFAEGHRNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-7-9-14-12(13(4,5)6)10-16(15)11(3)8-2/h11-12,14H,7-10H2,1-6H3.
What are the key properties of 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine?
1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine has a molecular weight of 247.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine is sourced from PubChem (CID 64651287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).