(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine

C7H16N2S — CID 88557410

IUPAC(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine
SMILESC=C(CN)[C@@H](N)CCSC
InChIInChI=1S/C7H16N2S/c1-6(5-8)7(9)3-4-10-2/h7H,1,3-5,8-9H2,2H3/t7-/m0/s1
InChIKeyLLBBLUOXZPSNHX-ZETCQYMHSA-N
MW160.29 g/mol
LogP0.58
Rot. Bonds5

About (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine

(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine (PubChem CID 88557410) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine.

Molecular Properties

Compound Name(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine
PubChem CID88557410
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine
SMILESC=C(CN)[C@@H](N)CCSC
InChIInChI=1S/C7H16N2S/c1-6(5-8)7(9)3-4-10-2/h7H,1,3-5,8-9H2,2H3/t7-/m0/s1
InChIKeyLLBBLUOXZPSNHX-ZETCQYMHSA-N
XLogP0.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine?
The IUPAC name of (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine (CID 88557410) is (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine.
What is the SMILES notation for (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine?
The canonical SMILES for (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine is C=C(CN)[C@@H](N)CCSC.
What is the InChIKey of (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine?
The InChIKey is LLBBLUOXZPSNHX-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16N2S/c1-6(5-8)7(9)3-4-10-2/h7H,1,3-5,8-9H2,2H3/t7-/m0/s1.
What are the key properties of (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine?
(3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine has a molecular weight of 160.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylidene-5-methylsulfanylpentane-1,3-diamine is sourced from PubChem (CID 88557410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).