propane;2-(sulfanylmethyl)prop-2-enoic acid

C7H14O2S — CID 88805999

IUPACpropane;2-(sulfanylmethyl)prop-2-enoic acid
SMILESC=C(CS)C(=O)O.CCC
InChIInChI=1S/C4H6O2S.C3H8/c1-3(2-7)4(5)6;1-3-2/h7H,1-2H2,(H,5,6);3H2,1-2H3
InChIKeyVNAXAURVKCDAFL-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.97
Rot. Bonds2

About propane;2-(sulfanylmethyl)prop-2-enoic acid

propane;2-(sulfanylmethyl)prop-2-enoic acid (PubChem CID 88805999) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is propane;2-(sulfanylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Namepropane;2-(sulfanylmethyl)prop-2-enoic acid
PubChem CID88805999
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namepropane;2-(sulfanylmethyl)prop-2-enoic acid
SMILESC=C(CS)C(=O)O.CCC
InChIInChI=1S/C4H6O2S.C3H8/c1-3(2-7)4(5)6;1-3-2/h7H,1-2H2,(H,5,6);3H2,1-2H3
InChIKeyVNAXAURVKCDAFL-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
2-methylidenepentanoic acid;hydrate
CID 88770361
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
2-methylidenehexanoic acid;zinc
CID 174824467
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
4,4-diethyl-2-methylidenehexanoic acid
CID 87644977
ethane;2-methylidenehexanoic acid
CID 162072915
4,5-dimethyl-2-methylidenehexanoic acid
CID 88826259
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
3-sulfanylprop-1-en-2-ol
CID 88524580
carbonic acid;propane
CID 87396872

Frequently Asked Questions

What is the IUPAC name of propane;2-(sulfanylmethyl)prop-2-enoic acid?
The IUPAC name of propane;2-(sulfanylmethyl)prop-2-enoic acid (CID 88805999) is propane;2-(sulfanylmethyl)prop-2-enoic acid.
What is the SMILES notation for propane;2-(sulfanylmethyl)prop-2-enoic acid?
The canonical SMILES for propane;2-(sulfanylmethyl)prop-2-enoic acid is C=C(CS)C(=O)O.CCC.
What is the InChIKey of propane;2-(sulfanylmethyl)prop-2-enoic acid?
The InChIKey is VNAXAURVKCDAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S.C3H8/c1-3(2-7)4(5)6;1-3-2/h7H,1-2H2,(H,5,6);3H2,1-2H3.
What are the key properties of propane;2-(sulfanylmethyl)prop-2-enoic acid?
propane;2-(sulfanylmethyl)prop-2-enoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-(sulfanylmethyl)prop-2-enoic acid is sourced from PubChem (CID 88805999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).