(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine

C13H22N2S — CID 70921614

IUPAC(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCN[C@H](CCN(C)C)CSc1ccccc1
InChIInChI=1S/C13H22N2S/c1-14-12(9-10-15(2)3)11-16-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-/m1/s1
InChIKeyVOEONKDCBNEISX-GFCCVEGCSA-N
MW238.40 g/mol
LogP2.32
Rot. Bonds7

About (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine

(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 70921614) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine
PubChem CID70921614
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCN[C@H](CCN(C)C)CSc1ccccc1
InChIInChI=1S/C13H22N2S/c1-14-12(9-10-15(2)3)11-16-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-/m1/s1
InChIKeyVOEONKDCBNEISX-GFCCVEGCSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine (CID 70921614) is (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine is CN[C@H](CCN(C)C)CSc1ccccc1.
What is the InChIKey of (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is VOEONKDCBNEISX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N2S/c1-14-12(9-10-15(2)3)11-16-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine?
(3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N,1-N,3-N-trimethyl-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 70921614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).