1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol

C16H29O4PS2 — CID 10833657

IUPAC1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
SMILESCCOP(=O)(OCC)C(=C1SCCCS1)C(O)C1CCCCC1
InChIInChI=1S/C16H29O4PS2/c1-3-19-21(18,20-4-2)15(16-22-11-8-12-23-16)14(17)13-9-6-5-7-10-13/h13-14,17H,3-12H2,1-2H3
InChIKeyRQOXRXNNJKDOJM-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.23
Rot. Bonds7

About 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol

1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol (PubChem CID 10833657) has the molecular formula C16H29O4PS2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
PubChem CID10833657
Molecular FormulaC16H29O4PS2
Molecular Weight380.51 g/mol
Exact Mass380.12
IUPAC Name1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
SMILESCCOP(=O)(OCC)C(=C1SCCCS1)C(O)C1CCCCC1
InChIInChI=1S/C16H29O4PS2/c1-3-19-21(18,20-4-2)15(16-22-11-8-12-23-16)14(17)13-9-6-5-7-10-13/h13-14,17H,3-12H2,1-2H3
InChIKeyRQOXRXNNJKDOJM-UHFFFAOYSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
CID 10807098
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
CID 100967866
N-diethoxyphosphorylcyclopentanamine
CID 14195307
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
(2S)-1-amino-3-[cyclohexylmethyl(ethoxy)phosphoryl]propan-2-ol
CID 10061302
[cyano(cyclohexyl)methyl] diethyl phosphate
CID 11716034
2-cyclohexyl-2-hydroxyacetyl chloride
CID 87847920
(cyclohexylamino)methyl-ethoxyphosphinic acid
CID 88509490
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
cyclooctyl-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 65023139

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol?
The IUPAC name of 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol (CID 10833657) is 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol.
What is the SMILES notation for 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol?
The canonical SMILES for 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol is CCOP(=O)(OCC)C(=C1SCCCS1)C(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol?
The InChIKey is RQOXRXNNJKDOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O4PS2/c1-3-19-21(18,20-4-2)15(16-22-11-8-12-23-16)14(17)13-9-6-5-7-10-13/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol?
1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol has a molecular weight of 380.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol is sourced from PubChem (CID 10833657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).