(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid

C9H17O2PS — CID 163485586

IUPAC(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid
SMILESCCCC[P@@]1(=S)CCC[C@@H]1C(=O)O
InChIInChI=1S/C9H17O2PS/c1-2-3-6-12(13)7-4-5-8(12)9(10)11/h8H,2-7H2,1H3,(H,10,11)/t8-,12-/m1/s1
InChIKeyCIGCCJNIKKUVRG-PRHODGIISA-N
MW220.27 g/mol
LogP2.51
Rot. Bonds4

About (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid

(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid (PubChem CID 163485586) has the molecular formula C9H17O2PS and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid
PubChem CID163485586
Molecular FormulaC9H17O2PS
Molecular Weight220.27 g/mol
Exact Mass220.07
IUPAC Name(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid
SMILESCCCC[P@@]1(=S)CCC[C@@H]1C(=O)O
InChIInChI=1S/C9H17O2PS/c1-2-3-6-12(13)7-4-5-8(12)9(10)11/h8H,2-7H2,1H3,(H,10,11)/t8-,12-/m1/s1
InChIKeyCIGCCJNIKKUVRG-PRHODGIISA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid?
The IUPAC name of (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid (CID 163485586) is (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid.
What is the SMILES notation for (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid?
The canonical SMILES for (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid is CCCC[P@@]1(=S)CCC[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid?
The InChIKey is CIGCCJNIKKUVRG-PRHODGIISA-N. The full InChI is InChI=1S/C9H17O2PS/c1-2-3-6-12(13)7-4-5-8(12)9(10)11/h8H,2-7H2,1H3,(H,10,11)/t8-,12-/m1/s1.
What are the key properties of (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid?
(1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-butyl-1-sulfanylidene-1λ5-phospholane-2-carboxylic acid is sourced from PubChem (CID 163485586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).