2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C14H22Cl2NO4PS4 — CID 90119734

IUPAC2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(CS)C(=O)O
InChIInChI=1S/C11H15Cl2O2PS3.C3H7NO2S/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;4-2(1-7)3(5)6/h5-7H,3-4,8H2,1-2H3;2,7H,1,4H2,(H,5,6)
InChIKeyQOLCUOAKWSXUKG-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.40
Rot. Bonds10

About 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 90119734) has the molecular formula C14H22Cl2NO4PS4 and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID90119734
Molecular FormulaC14H22Cl2NO4PS4
Molecular Weight498.48 g/mol
Exact Mass496.95
IUPAC Name2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(CS)C(=O)O
InChIInChI=1S/C11H15Cl2O2PS3.C3H7NO2S/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;4-2(1-7)3(5)6/h5-7H,3-4,8H2,1-2H3;2,7H,1,4H2,(H,5,6)
InChIKeyQOLCUOAKWSXUKG-UHFFFAOYSA-N
XLogP5.40
TPSA81.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119428
2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119412
CID 87590812
CID 87590812
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 9167168

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 90119734) is 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is QOLCUOAKWSXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2O2PS3.C3H7NO2S/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;4-2(1-7)3(5)6/h5-7H,3-4,8H2,1-2H3;2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 498.48 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 90119734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).