(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal

C13H21O4PS — CID 23659888

IUPAC(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](CC=O)c1cccs1
InChIInChI=1S/C13H21O4PS/c1-10(2)16-18(15,17-11(3)4)12(7-8-14)13-6-5-9-19-13/h5-6,8-12H,7H2,1-4H3/t12-/m0/s1
InChIKeyJLHZOVBGHTVUFE-LBPRGKRZSA-N
MW304.35 g/mol
LogP4.42
Rot. Bonds8

About (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal

(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal (PubChem CID 23659888) has the molecular formula C13H21O4PS and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal.

Molecular Properties

Compound Name(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
PubChem CID23659888
Molecular FormulaC13H21O4PS
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Name(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](CC=O)c1cccs1
InChIInChI=1S/C13H21O4PS/c1-10(2)16-18(15,17-11(3)4)12(7-8-14)13-6-5-9-19-13/h5-6,8-12H,7H2,1-4H3/t12-/m0/s1
InChIKeyJLHZOVBGHTVUFE-LBPRGKRZSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-di(propan-2-yloxy)phosphoryl-3-phenylpropanal
CID 74082329
3-thiophen-2-ylpentanal
CID 83827070
3-(dimethylamino)-3-thiophen-2-ylpropanal;hydrochloride
CID 87694662
(3S)-3-di(propan-2-yloxy)phosphorylhexanal
CID 23659686
(3S)-4-amino-3-thiophen-2-ylbutanal
CID 143655944
(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one
CID 132500067
2-propan-2-ylthiophene
CID 178128598
(3R)-3-cyclopenta-1,4-dien-1-yl-3-thiophen-2-ylpropanal
CID 135006936
2-[3-di(propan-2-yloxy)phosphorylprop-1-en-2-yl]thiophene
CID 44556733
(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol
CID 10615644
N-methyl-N-(1-thiophen-2-ylethyl)formamide
CID 64990731
N-hydroxy-N-(1-thiophen-2-ylethyl)propanamide
CID 5061929

Frequently Asked Questions

What is the IUPAC name of (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal?
The IUPAC name of (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal (CID 23659888) is (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal.
What is the SMILES notation for (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal?
The canonical SMILES for (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal is CC(C)OP(=O)(OC(C)C)[C@@H](CC=O)c1cccs1.
What is the InChIKey of (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal?
The InChIKey is JLHZOVBGHTVUFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21O4PS/c1-10(2)16-18(15,17-11(3)4)12(7-8-14)13-6-5-9-19-13/h5-6,8-12H,7H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal?
(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal has a molecular weight of 304.35 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal is sourced from PubChem (CID 23659888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).