1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene

C12H20ClOPS2 — CID 12673266

IUPAC1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene
SMILESCCSP(=O)(/C=C(\Cl)C1=CCCCC1)SCC
InChIInChI=1S/C12H20ClOPS2/c1-3-16-15(14,17-4-2)10-12(13)11-8-6-5-7-9-11/h8,10H,3-7,9H2,1-2H3/b12-10-
InChIKeyJXGITHWVVACSHL-BENRWUELSA-N
MW310.85 g/mol
LogP6.27
Rot. Bonds6

About 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene

1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene (PubChem CID 12673266) has the molecular formula C12H20ClOPS2 and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene.

Molecular Properties

Compound Name1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene
PubChem CID12673266
Molecular FormulaC12H20ClOPS2
Molecular Weight310.85 g/mol
Exact Mass310.04
IUPAC Name1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene
SMILESCCSP(=O)(/C=C(\Cl)C1=CCCCC1)SCC
InChIInChI=1S/C12H20ClOPS2/c1-3-16-15(14,17-4-2)10-12(13)11-8-6-5-7-9-11/h8,10H,3-7,9H2,1-2H3/b12-10-
InChIKeyJXGITHWVVACSHL-BENRWUELSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.85
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]cyclohexene
CID 12672249
1-[(Z)-1-chloro-3,3-dimethylbut-1-enyl]cyclohexene
CID 10997998
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
cyclohexen-1-yl(diethoxyphosphoryl)methanone
CID 13278398
1-(cyclohepten-1-yl)-2-ethyl-2-phenylbutan-1-one
CID 106651828
(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
CID 134964735
ethyl cycloundecene-1-carboxylate
CID 154164177
[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate
CID 134931910
1-(cyclohexen-1-yl)-2-diethoxyphosphorylselanylethanone
CID 100960928
ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate
CID 24854476
1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
cyclohexen-1-yl(ethyl)phosphinic acid
CID 23418944

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene?
The IUPAC name of 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene (CID 12673266) is 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene.
What is the SMILES notation for 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene?
The canonical SMILES for 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene is CCSP(=O)(/C=C(\Cl)C1=CCCCC1)SCC.
What is the InChIKey of 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene?
The InChIKey is JXGITHWVVACSHL-BENRWUELSA-N. The full InChI is InChI=1S/C12H20ClOPS2/c1-3-16-15(14,17-4-2)10-12(13)11-8-6-5-7-9-11/h8,10H,3-7,9H2,1-2H3/b12-10-.
What are the key properties of 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene?
1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene has a molecular weight of 310.85 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bis(ethylsulfanyl)phosphoryl-1-chloroethenyl]cyclohexene is sourced from PubChem (CID 12673266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).