2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine

C10H23N3S — CID 89246863

IUPAC2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine
SMILESC=C(CC(CNC)C(C)N)SCCN
InChIInChI=1S/C10H23N3S/c1-8(14-5-4-11)6-10(7-13-3)9(2)12/h9-10,13H,1,4-7,11-12H2,2-3H3
InChIKeyIEIFRCWWBSZOGG-UHFFFAOYSA-N
MW217.38 g/mol
LogP0.76
Rot. Bonds8

About 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine

2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine (PubChem CID 89246863) has the molecular formula C10H23N3S and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine
PubChem CID89246863
Molecular FormulaC10H23N3S
Molecular Weight217.38 g/mol
Exact Mass217.16
IUPAC Name2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine
SMILESC=C(CC(CNC)C(C)N)SCCN
InChIInChI=1S/C10H23N3S/c1-8(14-5-4-11)6-10(7-13-3)9(2)12/h9-10,13H,1,4-7,11-12H2,2-3H3
InChIKeyIEIFRCWWBSZOGG-UHFFFAOYSA-N
XLogP0.76
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine (CID 89246863) is 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine is C=C(CC(CNC)C(C)N)SCCN.
What is the InChIKey of 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine?
The InChIKey is IEIFRCWWBSZOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3S/c1-8(14-5-4-11)6-10(7-13-3)9(2)12/h9-10,13H,1,4-7,11-12H2,2-3H3.
What are the key properties of 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine?
2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine has a molecular weight of 217.38 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylsulfanyl)prop-2-enyl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 89246863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).