(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid

C6H14O7P2S — CID 54313110

IUPAC(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
SMILESCC(=O)SC(C)(C)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14O7P2S/c1-4(7)16-6(2,3)5(14(8,9)10)15(11,12)13/h5H,1-3H3,(H2,8,9,10)(H2,11,12,13)
InChIKeySMGWGOAQVHZFAQ-UHFFFAOYSA-N
MW292.19 g/mol
LogP0.73
Rot. Bonds4

About (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid

(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid (PubChem CID 54313110) has the molecular formula C6H14O7P2S and a molecular weight of 292.19 g/mol. Its IUPAC name is (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
PubChem CID54313110
Molecular FormulaC6H14O7P2S
Molecular Weight292.19 g/mol
Exact Mass291.99
IUPAC Name(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
SMILESCC(=O)SC(C)(C)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14O7P2S/c1-4(7)16-6(2,3)5(14(8,9)10)15(11,12)13/h5H,1-3H3,(H2,8,9,10)(H2,11,12,13)
InChIKeySMGWGOAQVHZFAQ-UHFFFAOYSA-N
XLogP0.73
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate
CID 154193474
S-(2-silylpropan-2-yl) ethanethioate
CID 123808530
2-(diphosphonomethyl)-2-methylbutanedioic acid
CID 21245619
S-(trichloromethyl) ethanethioate
CID 54082808
(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
CID 87389718
CID 161280820
CID 161280820
methanol;phosphoric acid;propan-2-one
CID 134563724
bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
sodium;hydride;phosphoric acid;propan-2-one
CID 175134033
acetic acid;cobalt;phosphoric acid
CID 174842184
2-(methylamino)-2-phosphonoacetic acid
CID 89177794

Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid (CID 54313110) is (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid is CC(=O)SC(C)(C)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid?
The InChIKey is SMGWGOAQVHZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7P2S/c1-4(7)16-6(2,3)5(14(8,9)10)15(11,12)13/h5H,1-3H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid?
(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid has a molecular weight of 292.19 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 54313110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).