1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine

C13H27NS — CID 118911042

IUPAC1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine
SMILESCCC(CC=C(C)C)C(C)CSC(C)N
InChIInChI=1S/C13H27NS/c1-6-13(8-7-10(2)3)11(4)9-15-12(5)14/h7,11-13H,6,8-9,14H2,1-5H3
InChIKeyNQFLIZDQNSSRNB-UHFFFAOYSA-N
MW229.43 g/mol
LogP4.04
Rot. Bonds7

About 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine

1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine (PubChem CID 118911042) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine
PubChem CID118911042
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine
SMILESCCC(CC=C(C)C)C(C)CSC(C)N
InChIInChI=1S/C13H27NS/c1-6-13(8-7-10(2)3)11(4)9-15-12(5)14/h7,11-13H,6,8-9,14H2,1-5H3
InChIKeyNQFLIZDQNSSRNB-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine?
The IUPAC name of 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine (CID 118911042) is 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine.
What is the SMILES notation for 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine?
The canonical SMILES for 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine is CCC(CC=C(C)C)C(C)CSC(C)N.
What is the InChIKey of 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine?
The InChIKey is NQFLIZDQNSSRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-6-13(8-7-10(2)3)11(4)9-15-12(5)14/h7,11-13H,6,8-9,14H2,1-5H3.
What are the key properties of 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine?
1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine has a molecular weight of 229.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine is sourced from PubChem (CID 118911042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).