1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane

C19H34FNO2S — CID 143236249

IUPAC1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane
SMILESC=C(F)/C=C\C(=C/C)C(OC)C1(NCCC)CCCCC1.CSO
InChIInChI=1S/C18H30FNO.CH4OS/c1-5-14-20-18(12-8-7-9-13-18)17(21-4)16(6-2)11-10-15(3)19;1-3-2/h6,10-11,17,20H,3,5,7-9,12-14H2,1-2,4H3;2H,1H3/b11-10-,16-6-;
InChIKeyMKFDGGGIQDXRGP-ZFKLODENSA-N
MW359.55 g/mol
LogP5.51
Rot. Bonds8

About 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane

1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane (PubChem CID 143236249) has the molecular formula C19H34FNO2S and a molecular weight of 359.55 g/mol. Its IUPAC name is 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane.

Molecular Properties

Compound Name1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane
PubChem CID143236249
Molecular FormulaC19H34FNO2S
Molecular Weight359.55 g/mol
Exact Mass359.23
IUPAC Name1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane
SMILESC=C(F)/C=C\C(=C/C)C(OC)C1(NCCC)CCCCC1.CSO
InChIInChI=1S/C18H30FNO.CH4OS/c1-5-14-20-18(12-8-7-9-13-18)17(21-4)16(6-2)11-10-15(3)19;1-3-2/h6,10-11,17,20H,3,5,7-9,12-14H2,1-2,4H3;2H,1H3/b11-10-,16-6-;
InChIKeyMKFDGGGIQDXRGP-ZFKLODENSA-N
XLogP5.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane?
The IUPAC name of 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane (CID 143236249) is 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane.
What is the SMILES notation for 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane?
The canonical SMILES for 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane is C=C(F)/C=C\C(=C/C)C(OC)C1(NCCC)CCCCC1.CSO.
What is the InChIKey of 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane?
The InChIKey is MKFDGGGIQDXRGP-ZFKLODENSA-N. The full InChI is InChI=1S/C18H30FNO.CH4OS/c1-5-14-20-18(12-8-7-9-13-18)17(21-4)16(6-2)11-10-15(3)19;1-3-2/h6,10-11,17,20H,3,5,7-9,12-14H2,1-2,4H3;2H,1H3/b11-10-,16-6-;.
What are the key properties of 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane?
1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane has a molecular weight of 359.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z)-2-ethylidene-5-fluoro-1-methoxyhexa-3,5-dienyl]-N-propylcyclohexan-1-amine;hydroxysulfanylmethane is sourced from PubChem (CID 143236249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).