(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol

C19H26FNOS — CID 167222848

IUPAC(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol
SMILESC/C=C\C(C)=C(/C=C/C(N)CCS)OCC1C=CC=CC(F)=C1
InChIInChI=1S/C19H26FNOS/c1-3-6-15(2)19(10-9-18(21)11-12-23)22-14-16-7-4-5-8-17(20)13-16/h3-10,13,16,18,23H,11-12,14,21H2,1-2H3/b6-3-,10-9+,19-15+
InChIKeySNCPJOGVSCHDHC-WFWNCODMSA-N
MW335.49 g/mol
LogP4.65
Rot. Bonds8

About (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol

(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol (PubChem CID 167222848) has the molecular formula C19H26FNOS and a molecular weight of 335.49 g/mol. Its IUPAC name is (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol.

Molecular Properties

Compound Name(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol
PubChem CID167222848
Molecular FormulaC19H26FNOS
Molecular Weight335.49 g/mol
Exact Mass335.17
IUPAC Name(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol
SMILESC/C=C\C(C)=C(/C=C/C(N)CCS)OCC1C=CC=CC(F)=C1
InChIInChI=1S/C19H26FNOS/c1-3-6-15(2)19(10-9-18(21)11-12-23)22-14-16-7-4-5-8-17(20)13-16/h3-10,13,16,18,23H,11-12,14,21H2,1-2H3/b6-3-,10-9+,19-15+
InChIKeySNCPJOGVSCHDHC-WFWNCODMSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol?
The IUPAC name of (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol (CID 167222848) is (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol.
What is the SMILES notation for (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol?
The canonical SMILES for (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol is C/C=C\C(C)=C(/C=C/C(N)CCS)OCC1C=CC=CC(F)=C1.
What is the InChIKey of (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol?
The InChIKey is SNCPJOGVSCHDHC-WFWNCODMSA-N. The full InChI is InChI=1S/C19H26FNOS/c1-3-6-15(2)19(10-9-18(21)11-12-23)22-14-16-7-4-5-8-17(20)13-16/h3-10,13,16,18,23H,11-12,14,21H2,1-2H3/b6-3-,10-9+,19-15+.
What are the key properties of (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol?
(4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol has a molecular weight of 335.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z)-3-amino-6-[(3-fluorocyclohepta-2,4,6-trien-1-yl)methoxy]-7-methyldeca-4,6,8-triene-1-thiol is sourced from PubChem (CID 167222848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).