[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate

C14H20O2S — CID 138480975

IUPAC[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cccc(CS(C)(C)C)c1
InChIInChI=1S/C14H20O2S/c1-5-14(15)16-10-12-7-6-8-13(9-12)11-17(2,3)4/h5-9H,1,10-11H2,2-4H3
InChIKeyCTNGCCKOAOGQFA-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.11
Rot. Bonds5

About [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate

[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate (PubChem CID 138480975) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
PubChem CID138480975
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cccc(CS(C)(C)C)c1
InChIInChI=1S/C14H20O2S/c1-5-14(15)16-10-12-7-6-8-13(9-12)11-17(2,3)4/h5-9H,1,10-11H2,2-4H3
InChIKeyCTNGCCKOAOGQFA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
CID 159481428
CID 159481428
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
CID 123543652
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
2-benzofuran-5-ylmethyl prop-2-enoate
CID 174509033
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006

Frequently Asked Questions

What is the IUPAC name of [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate (CID 138480975) is [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cccc(CS(C)(C)C)c1.
What is the InChIKey of [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate?
The InChIKey is CTNGCCKOAOGQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-14(15)16-10-12-7-6-8-13(9-12)11-17(2,3)4/h5-9H,1,10-11H2,2-4H3.
What are the key properties of [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate?
[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate has a molecular weight of 252.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 138480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).