1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol

C18H23BrClFOS — CID 171096732

IUPAC1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol
SMILESC=C/C=C\C(=C/C)CS.CC.CC(=O)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H5BrClFO.C8H12S.C2H6/c1-4(12)7-6(10)3-2-5(9)8(7)11;1-3-5-6-8(4-2)7-9;1-2/h2-3H,1H3;3-6,9H,1,7H2,2H3;1-2H3/b;6-5-,8-4+;
InChIKeyMAMHPNRGSYVKGC-ASQUBNKKSA-N
MW421.80 g/mol
LogP7.08
Rot. Bonds4

About 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol

1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol (PubChem CID 171096732) has the molecular formula C18H23BrClFOS and a molecular weight of 421.80 g/mol. Its IUPAC name is 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol.

Molecular Properties

Compound Name1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol
PubChem CID171096732
Molecular FormulaC18H23BrClFOS
Molecular Weight421.80 g/mol
Exact Mass420.03
IUPAC Name1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol
SMILESC=C/C=C\C(=C/C)CS.CC.CC(=O)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H5BrClFO.C8H12S.C2H6/c1-4(12)7-6(10)3-2-5(9)8(7)11;1-3-5-6-8(4-2)7-9;1-2/h2-3H,1H3;3-6,9H,1,7H2,2H3;1-2H3/b;6-5-,8-4+;
InChIKeyMAMHPNRGSYVKGC-ASQUBNKKSA-N
XLogP7.08
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol?
The IUPAC name of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol (CID 171096732) is 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol.
What is the SMILES notation for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol?
The canonical SMILES for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol is C=C/C=C\C(=C/C)CS.CC.CC(=O)c1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol?
The InChIKey is MAMHPNRGSYVKGC-ASQUBNKKSA-N. The full InChI is InChI=1S/C8H5BrClFO.C8H12S.C2H6/c1-4(12)7-6(10)3-2-5(9)8(7)11;1-3-5-6-8(4-2)7-9;1-2/h2-3H,1H3;3-6,9H,1,7H2,2H3;1-2H3/b;6-5-,8-4+;.
What are the key properties of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol?
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol has a molecular weight of 421.80 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone;ethane;(2E,3Z)-2-ethylidenehexa-3,5-diene-1-thiol is sourced from PubChem (CID 171096732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).