1-methylsulfanylpropan-2-yl thiolane-3-carboxylate

C9H16O2S2 — CID 165351992

IUPAC1-methylsulfanylpropan-2-yl thiolane-3-carboxylate
SMILESCSCC(C)OC(=O)C1CCSC1
InChIInChI=1S/C9H16O2S2/c1-7(5-12-2)11-9(10)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3
InChIKeyNMIZSCYIQHFFCN-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.03
Rot. Bonds4

About 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate

1-methylsulfanylpropan-2-yl thiolane-3-carboxylate (PubChem CID 165351992) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate.

Molecular Properties

Compound Name1-methylsulfanylpropan-2-yl thiolane-3-carboxylate
PubChem CID165351992
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name1-methylsulfanylpropan-2-yl thiolane-3-carboxylate
SMILESCSCC(C)OC(=O)C1CCSC1
InChIInChI=1S/C9H16O2S2/c1-7(5-12-2)11-9(10)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3
InChIKeyNMIZSCYIQHFFCN-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate?
The IUPAC name of 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate (CID 165351992) is 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate.
What is the SMILES notation for 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate?
The canonical SMILES for 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate is CSCC(C)OC(=O)C1CCSC1.
What is the InChIKey of 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate?
The InChIKey is NMIZSCYIQHFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-7(5-12-2)11-9(10)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate?
1-methylsulfanylpropan-2-yl thiolane-3-carboxylate has a molecular weight of 220.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpropan-2-yl thiolane-3-carboxylate is sourced from PubChem (CID 165351992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).