methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate

C14H18O4S — CID 10564846

IUPACmethyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(CC1(C)OCCO1)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-14(17-8-9-18-14)10-12(13(15)16-2)19-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyQUGNYTAOAUSGAJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.47
Rot. Bonds5

About methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate

methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate (PubChem CID 10564846) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate
PubChem CID10564846
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(CC1(C)OCCO1)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-14(17-8-9-18-14)10-12(13(15)16-2)19-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyQUGNYTAOAUSGAJ-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate
CID 174405028
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate
CID 11393087
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-phenylsulfanylhexan-2-one
CID 11117277

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate (CID 10564846) is methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate is COC(=O)C(CC1(C)OCCO1)Sc1ccccc1.
What is the InChIKey of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate?
The InChIKey is QUGNYTAOAUSGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(17-8-9-18-14)10-12(13(15)16-2)19-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate?
methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate has a molecular weight of 282.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 10564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).