5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine

C16H27NS — CID 167249802

IUPAC5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C/C=C\C(=C)N(C)CCCC(=C)C(C)SCC
InChIInChI=1S/C16H27NS/c1-7-9-12-15(4)17(6)13-10-11-14(3)16(5)18-8-2/h7,9,12,16H,1,3-4,8,10-11,13H2,2,5-6H3/b12-9-
InChIKeyKJQLHLASPNRUTI-XFXZXTDPSA-N
MW265.47 g/mol
LogP4.65
Rot. Bonds10

About 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine

5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine (PubChem CID 167249802) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine.

Molecular Properties

Compound Name5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine
PubChem CID167249802
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C/C=C\C(=C)N(C)CCCC(=C)C(C)SCC
InChIInChI=1S/C16H27NS/c1-7-9-12-15(4)17(6)13-10-11-14(3)16(5)18-8-2/h7,9,12,16H,1,3-4,8,10-11,13H2,2,5-6H3/b12-9-
InChIKeyKJQLHLASPNRUTI-XFXZXTDPSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine?
The IUPAC name of 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine (CID 167249802) is 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine.
What is the SMILES notation for 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine?
The canonical SMILES for 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine is C=C/C=C\C(=C)N(C)CCCC(=C)C(C)SCC.
What is the InChIKey of 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine?
The InChIKey is KJQLHLASPNRUTI-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H27NS/c1-7-9-12-15(4)17(6)13-10-11-14(3)16(5)18-8-2/h7,9,12,16H,1,3-4,8,10-11,13H2,2,5-6H3/b12-9-.
What are the key properties of 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine?
5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine is sourced from PubChem (CID 167249802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).