(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine

C10H24N2S — CID 22689728

IUPAC(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCCCCN(C)C[C@@H](N)CCSC
InChIInChI=1S/C10H24N2S/c1-4-5-7-12(2)9-10(11)6-8-13-3/h10H,4-9,11H2,1-3H3/t10-/m0/s1
InChIKeyXYXCYZPHXHFOHR-JTQLQIEISA-N
MW204.38 g/mol
LogP1.80
Rot. Bonds8

About (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine

(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine (PubChem CID 22689728) has the molecular formula C10H24N2S and a molecular weight of 204.38 g/mol. Its IUPAC name is (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine
PubChem CID22689728
Molecular FormulaC10H24N2S
Molecular Weight204.38 g/mol
Exact Mass204.17
IUPAC Name(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCCCCN(C)C[C@@H](N)CCSC
InChIInChI=1S/C10H24N2S/c1-4-5-7-12(2)9-10(11)6-8-13-3/h10H,4-9,11H2,1-3H3/t10-/m0/s1
InChIKeyXYXCYZPHXHFOHR-JTQLQIEISA-N
XLogP1.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine (CID 22689728) is (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine is CCCCN(C)C[C@@H](N)CCSC.
What is the InChIKey of (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is XYXCYZPHXHFOHR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H24N2S/c1-4-5-7-12(2)9-10(11)6-8-13-3/h10H,4-9,11H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine?
(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 204.38 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 22689728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).