(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite

C19H20FNO2S — CID 143931258

IUPAC(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite
SMILESC#CC12C=C(C#N)C(=O)C=C1C1(C)CCC(OSF)C(C)C1CC2
InChIInChI=1S/C19H20FNO2S/c1-4-19-8-5-14-12(2)16(23-24-20)6-7-18(14,3)17(19)9-15(22)13(10-19)11-21/h1,9-10,12,14,16H,5-8H2,2-3H3
InChIKeyMXHYGKFLOPEDIH-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.33
Rot. Bonds2

About (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite

(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite (PubChem CID 143931258) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite.

Molecular Properties

Compound Name(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite
PubChem CID143931258
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite
SMILESC#CC12C=C(C#N)C(=O)C=C1C1(C)CCC(OSF)C(C)C1CC2
InChIInChI=1S/C19H20FNO2S/c1-4-19-8-5-14-12(2)16(23-24-20)6-7-18(14,3)17(19)9-15(22)13(10-19)11-21/h1,9-10,12,14,16H,5-8H2,2-3H3
InChIKeyMXHYGKFLOPEDIH-UHFFFAOYSA-N
XLogP4.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
CID 143681053
(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
CID 142265734
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301093
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 159788955
3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
CID 145170735
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776
10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile
CID 145170732

Frequently Asked Questions

What is the IUPAC name of (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite?
The IUPAC name of (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite (CID 143931258) is (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite.
What is the SMILES notation for (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite?
The canonical SMILES for (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite is C#CC12C=C(C#N)C(=O)C=C1C1(C)CCC(OSF)C(C)C1CC2.
What is the InChIKey of (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite?
The InChIKey is MXHYGKFLOPEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-4-19-8-5-14-12(2)16(23-24-20)6-7-18(14,3)17(19)9-15(22)13(10-19)11-21/h1,9-10,12,14,16H,5-8H2,2-3H3.
What are the key properties of (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite?
(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite has a molecular weight of 345.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite is sourced from PubChem (CID 143931258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).