cyclopropylmethyl 2-sulfanylpropanoate

C7H12O2S — CID 107018198

IUPACcyclopropylmethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCC1CC1
InChIInChI=1S/C7H12O2S/c1-5(10)7(8)9-4-6-2-3-6/h5-6,10H,2-4H2,1H3
InChIKeyNHQVGVOSJWTLHG-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.26
Rot. Bonds3

About cyclopropylmethyl 2-sulfanylpropanoate

cyclopropylmethyl 2-sulfanylpropanoate (PubChem CID 107018198) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is cyclopropylmethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-sulfanylpropanoate
PubChem CID107018198
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namecyclopropylmethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCC1CC1
InChIInChI=1S/C7H12O2S/c1-5(10)7(8)9-4-6-2-3-6/h5-6,10H,2-4H2,1H3
InChIKeyNHQVGVOSJWTLHG-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
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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Related Compounds

oxan-4-ylmethyl 2-sulfanylpropanoate
CID 107018736
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclopropylmethyl 2-methoxy-3-methylbutanoate
CID 156662867
cyclopropylmethyl 4-amino-2-methylbutanoate
CID 80540087
cyclopropylmethyl 2-amino-3-methylpentanoate
CID 61150459
cyclopropylmethyl methyl carbonate
CID 54535586
(4-propylcyclohexyl)methyl 2-methylpropanoate
CID 175906302
cyclopropylmethyl acetate
CID 538333
cyclopropylmethyl 2-methylhexanoate
CID 67151240
cyclopropylmethyl (2R)-2-amino-3-hydroxypropanoate
CID 12993308
cyclopropylmethyl (2S)-2-aminopentanoate
CID 107565685

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-sulfanylpropanoate?
The IUPAC name of cyclopropylmethyl 2-sulfanylpropanoate (CID 107018198) is cyclopropylmethyl 2-sulfanylpropanoate.
What is the SMILES notation for cyclopropylmethyl 2-sulfanylpropanoate?
The canonical SMILES for cyclopropylmethyl 2-sulfanylpropanoate is CC(S)C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-sulfanylpropanoate?
The InChIKey is NHQVGVOSJWTLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(10)7(8)9-4-6-2-3-6/h5-6,10H,2-4H2,1H3.
What are the key properties of cyclopropylmethyl 2-sulfanylpropanoate?
cyclopropylmethyl 2-sulfanylpropanoate has a molecular weight of 160.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-sulfanylpropanoate is sourced from PubChem (CID 107018198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).