propyl thiane-4-carboxylate

C9H16O2S — CID 135122723

IUPACpropyl thiane-4-carboxylate
SMILESCCCOC(=O)C1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-5-11-9(10)8-3-6-12-7-4-8/h8H,2-7H2,1H3
InChIKeyFRZYFMWVYXGGCS-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds3

About propyl thiane-4-carboxylate

propyl thiane-4-carboxylate (PubChem CID 135122723) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is propyl thiane-4-carboxylate.

Molecular Properties

Compound Namepropyl thiane-4-carboxylate
PubChem CID135122723
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namepropyl thiane-4-carboxylate
SMILESCCCOC(=O)C1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-5-11-9(10)8-3-6-12-7-4-8/h8H,2-7H2,1H3
InChIKeyFRZYFMWVYXGGCS-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
octacosyl thiolane-3-carboxylate
CID 11519302
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
2-propoxyethyl 4-aminocyclohexane-1-carboxylate
CID 63684339

Frequently Asked Questions

What is the IUPAC name of propyl thiane-4-carboxylate?
The IUPAC name of propyl thiane-4-carboxylate (CID 135122723) is propyl thiane-4-carboxylate.
What is the SMILES notation for propyl thiane-4-carboxylate?
The canonical SMILES for propyl thiane-4-carboxylate is CCCOC(=O)C1CCSCC1.
What is the InChIKey of propyl thiane-4-carboxylate?
The InChIKey is FRZYFMWVYXGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-5-11-9(10)8-3-6-12-7-4-8/h8H,2-7H2,1H3.
What are the key properties of propyl thiane-4-carboxylate?
propyl thiane-4-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl thiane-4-carboxylate is sourced from PubChem (CID 135122723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).