(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine

C11H23NS — CID 89354545

IUPAC(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
SMILESC=C(CCC)[C@H](CCSC)NCC
InChIInChI=1S/C11H23NS/c1-5-7-10(3)11(12-6-2)8-9-13-4/h11-12H,3,5-9H2,1-2,4H3/t11-/m0/s1
InChIKeyLEWANTHYXNZKGE-NSHDSACASA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds8

About (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine

(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine (PubChem CID 89354545) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine.

Molecular Properties

Compound Name(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
PubChem CID89354545
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
SMILESC=C(CCC)[C@H](CCSC)NCC
InChIInChI=1S/C11H23NS/c1-5-7-10(3)11(12-6-2)8-9-13-4/h11-12H,3,5-9H2,1-2,4H3/t11-/m0/s1
InChIKeyLEWANTHYXNZKGE-NSHDSACASA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine?
The IUPAC name of (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine (CID 89354545) is (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine.
What is the SMILES notation for (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine?
The canonical SMILES for (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine is C=C(CCC)[C@H](CCSC)NCC.
What is the InChIKey of (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine?
The InChIKey is LEWANTHYXNZKGE-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NS/c1-5-7-10(3)11(12-6-2)8-9-13-4/h11-12H,3,5-9H2,1-2,4H3/t11-/m0/s1.
What are the key properties of (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine?
(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine is sourced from PubChem (CID 89354545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).