(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine

C12H28N2S — CID 145149819

IUPAC(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine
SMILESCC/C=[S@](\CCC)N[C@@H](CCC)CCN
InChIInChI=1S/C12H28N2S/c1-4-7-12(8-9-13)14-15(10-5-2)11-6-3/h10,12,14H,4-9,11,13H2,1-3H3/t12-,15+/m0/s1
InChIKeyARDCMSQGZRVXPP-SWLSCSKDSA-N
MW232.44 g/mol
LogP2.90
Rot. Bonds9

About (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine

(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine (PubChem CID 145149819) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine.

Molecular Properties

Compound Name(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine
PubChem CID145149819
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC Name(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine
SMILESCC/C=[S@](\CCC)N[C@@H](CCC)CCN
InChIInChI=1S/C12H28N2S/c1-4-7-12(8-9-13)14-15(10-5-2)11-6-3/h10,12,14H,4-9,11,13H2,1-3H3/t12-,15+/m0/s1
InChIKeyARDCMSQGZRVXPP-SWLSCSKDSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine?
The IUPAC name of (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine (CID 145149819) is (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine.
What is the SMILES notation for (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine?
The canonical SMILES for (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine is CC/C=[S@](\CCC)N[C@@H](CCC)CCN.
What is the InChIKey of (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine?
The InChIKey is ARDCMSQGZRVXPP-SWLSCSKDSA-N. The full InChI is InChI=1S/C12H28N2S/c1-4-7-12(8-9-13)14-15(10-5-2)11-6-3/h10,12,14H,4-9,11,13H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine?
(3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine has a molecular weight of 232.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(E)-propyl(propylidene)-λ4-sulfanyl]hexane-1,3-diamine is sourced from PubChem (CID 145149819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).