1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

C9H16O3S — CID 82984060

IUPAC1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC1CO
InChIInChI=1S/C9H16O3S/c1-8(2,3)13-9(7(11)12)4-6(9)5-10/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyOQTWYAULIZYMAF-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.35
Rot. Bonds3

About 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 82984060) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID82984060
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC1CO
InChIInChI=1S/C9H16O3S/c1-8(2,3)13-9(7(11)12)4-6(9)5-10/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyOQTWYAULIZYMAF-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 82984060) is 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is CC(C)(C)SC1(C(=O)O)CC1CO.
What is the InChIKey of 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is OQTWYAULIZYMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2,3)13-9(7(11)12)4-6(9)5-10/h6,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82984060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).