(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol

C17H27O3PS2 — CID 102367519

IUPAC(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol
SMILESCCOP(=S)(OCC)SC/C(C)=C(\CO)CCc1ccccc1
InChIInChI=1S/C17H27O3PS2/c1-4-19-21(22,20-5-2)23-14-15(3)17(13-18)12-11-16-9-7-6-8-10-16/h6-10,18H,4-5,11-14H2,1-3H3/b17-15-
InChIKeyGOZMHDJRNHSQOS-ICFOKQHNSA-N
MW374.51 g/mol
LogP4.96
Rot. Bonds11

About (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol

(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol (PubChem CID 102367519) has the molecular formula C17H27O3PS2 and a molecular weight of 374.51 g/mol. Its IUPAC name is (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol
PubChem CID102367519
Molecular FormulaC17H27O3PS2
Molecular Weight374.51 g/mol
Exact Mass374.11
IUPAC Name(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol
SMILESCCOP(=S)(OCC)SC/C(C)=C(\CO)CCc1ccccc1
InChIInChI=1S/C17H27O3PS2/c1-4-19-21(22,20-5-2)23-14-15(3)17(13-18)12-11-16-9-7-6-8-10-16/h6-10,18H,4-5,11-14H2,1-3H3/b17-15-
InChIKeyGOZMHDJRNHSQOS-ICFOKQHNSA-N
XLogP4.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[ethoxy(phenyl)phosphinothioyl]-1-phenylmethanamine
CID 102380213
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 21489055
diethoxy-[ethyl(phenyl)phosphinothioyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 12663682
potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
CID 70633644
ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
CID 12845706
dimethyl-(2-phenylethoxy)-sulfanylidene-λ5-phosphane
CID 58637364
1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
CID 87718174
2-diethoxyphosphorylethylbenzene
CID 3448525
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807
(E)-N-diphenylphosphinothioyl-4-phenylbutan-2-imine
CID 135072310
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877

Frequently Asked Questions

What is the IUPAC name of (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol?
The IUPAC name of (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol (CID 102367519) is (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol?
The canonical SMILES for (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol is CCOP(=S)(OCC)SC/C(C)=C(\CO)CCc1ccccc1.
What is the InChIKey of (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol?
The InChIKey is GOZMHDJRNHSQOS-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H27O3PS2/c1-4-19-21(22,20-5-2)23-14-15(3)17(13-18)12-11-16-9-7-6-8-10-16/h6-10,18H,4-5,11-14H2,1-3H3/b17-15-.
What are the key properties of (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol?
(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol has a molecular weight of 374.51 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol is sourced from PubChem (CID 102367519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).