propan-2-yl 2-sulfanylpropanoate

C6H12O2S — CID 537500

IUPACpropan-2-yl 2-sulfanylpropanoate
SMILESCC(C)OC(=O)C(C)S
InChIInChI=1S/C6H12O2S/c1-4(2)8-6(7)5(3)9/h4-5,9H,1-3H3
InChIKeyNUIVLBRODXOUAB-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.26
Rot. Bonds2

About propan-2-yl 2-sulfanylpropanoate

propan-2-yl 2-sulfanylpropanoate (PubChem CID 537500) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is propan-2-yl 2-sulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-sulfanylpropanoate
PubChem CID537500
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namepropan-2-yl 2-sulfanylpropanoate
SMILESCC(C)OC(=O)C(C)S
InChIInChI=1S/C6H12O2S/c1-4(2)8-6(7)5(3)9/h4-5,9H,1-3H3
InChIKeyNUIVLBRODXOUAB-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-sulfanylpropanoate?
The IUPAC name of propan-2-yl 2-sulfanylpropanoate (CID 537500) is propan-2-yl 2-sulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-sulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-sulfanylpropanoate is CC(C)OC(=O)C(C)S.
What is the InChIKey of propan-2-yl 2-sulfanylpropanoate?
The InChIKey is NUIVLBRODXOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4(2)8-6(7)5(3)9/h4-5,9H,1-3H3.
What are the key properties of propan-2-yl 2-sulfanylpropanoate?
propan-2-yl 2-sulfanylpropanoate has a molecular weight of 148.23 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-sulfanylpropanoate is sourced from PubChem (CID 537500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).