2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid

C9H16O3S — CID 66105276

IUPAC2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid
SMILESCC(CO)CSC(C(=O)O)C1CC1
InChIInChI=1S/C9H16O3S/c1-6(4-10)5-13-8(9(11)12)7-2-3-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyVXZNOPTWUCBLTJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.21
Rot. Bonds6

About 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid

2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid (PubChem CID 66105276) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid
PubChem CID66105276
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid
SMILESCC(CO)CSC(C(=O)O)C1CC1
InChIInChI=1S/C9H16O3S/c1-6(4-10)5-13-8(9(11)12)7-2-3-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyVXZNOPTWUCBLTJ-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid?
The IUPAC name of 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid (CID 66105276) is 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid?
The canonical SMILES for 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid is CC(CO)CSC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid?
The InChIKey is VXZNOPTWUCBLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(4-10)5-13-8(9(11)12)7-2-3-7/h6-8,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid?
2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid is sourced from PubChem (CID 66105276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).