(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine

C13H27NS — CID 155374270

IUPAC(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine
SMILESCCSC(C)C/C=C/C(C)N(C)C(C)C
InChIInChI=1S/C13H27NS/c1-7-15-13(5)10-8-9-12(4)14(6)11(2)3/h8-9,11-13H,7,10H2,1-6H3/b9-8+
InChIKeyVHMOMDDZZMQVSI-CMDGGOBGSA-N
MW229.43 g/mol
LogP3.80
Rot. Bonds7

About (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine

(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine (PubChem CID 155374270) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine.

Molecular Properties

Compound Name(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine
PubChem CID155374270
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine
SMILESCCSC(C)C/C=C/C(C)N(C)C(C)C
InChIInChI=1S/C13H27NS/c1-7-15-13(5)10-8-9-12(4)14(6)11(2)3/h8-9,11-13H,7,10H2,1-6H3/b9-8+
InChIKeyVHMOMDDZZMQVSI-CMDGGOBGSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
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 (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine?
The IUPAC name of (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine (CID 155374270) is (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine.
What is the SMILES notation for (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine?
The canonical SMILES for (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine is CCSC(C)C/C=C/C(C)N(C)C(C)C.
What is the InChIKey of (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine?
The InChIKey is VHMOMDDZZMQVSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H27NS/c1-7-15-13(5)10-8-9-12(4)14(6)11(2)3/h8-9,11-13H,7,10H2,1-6H3/b9-8+.
What are the key properties of (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine?
(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine is sourced from PubChem (CID 155374270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).