propyl 2-(sulfanylmethyl)prop-2-enoate

C7H12O2S — CID 87734128

IUPACpropyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OCCC
InChIInChI=1S/C7H12O2S/c1-3-4-9-7(8)6(2)5-10/h10H,2-5H2,1H3
InChIKeyHDKZNGMMFMQKDA-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.43
Rot. Bonds4

About propyl 2-(sulfanylmethyl)prop-2-enoate

propyl 2-(sulfanylmethyl)prop-2-enoate (PubChem CID 87734128) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is propyl 2-(sulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-(sulfanylmethyl)prop-2-enoate
PubChem CID87734128
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namepropyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OCCC
InChIInChI=1S/C7H12O2S/c1-3-4-9-7(8)6(2)5-10/h10H,2-5H2,1H3
InChIKeyHDKZNGMMFMQKDA-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-silylprop-2-enoate
CID 173152802
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
2-methoxyethyl 2-methylprop-2-enoate;propyl 2-(silylmethyl)prop-2-enoate
CID 173417772
silyl 2-(sulfanylmethyl)prop-2-enoate
CID 123380737
2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
CID 165010846

Frequently Asked Questions

What is the IUPAC name of propyl 2-(sulfanylmethyl)prop-2-enoate?
The IUPAC name of propyl 2-(sulfanylmethyl)prop-2-enoate (CID 87734128) is propyl 2-(sulfanylmethyl)prop-2-enoate.
What is the SMILES notation for propyl 2-(sulfanylmethyl)prop-2-enoate?
The canonical SMILES for propyl 2-(sulfanylmethyl)prop-2-enoate is C=C(CS)C(=O)OCCC.
What is the InChIKey of propyl 2-(sulfanylmethyl)prop-2-enoate?
The InChIKey is HDKZNGMMFMQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-4-9-7(8)6(2)5-10/h10H,2-5H2,1H3.
What are the key properties of propyl 2-(sulfanylmethyl)prop-2-enoate?
propyl 2-(sulfanylmethyl)prop-2-enoate has a molecular weight of 160.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(sulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 87734128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).