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

C14H18O4S — CID 10588969

IUPACmethyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate
SMILESCOC(=O)CC(Sc1ccccc1)C1(C)OCCO1
InChIInChI=1S/C14H18O4S/c1-14(17-8-9-18-14)12(10-13(15)16-2)19-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyGULHTVUCZZSJIH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.47
Rot. Bonds5

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

methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate (PubChem CID 10588969) 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)-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate
PubChem CID10588969
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate
SMILESCOC(=O)CC(Sc1ccccc1)C1(C)OCCO1
InChIInChI=1S/C14H18O4S/c1-14(17-8-9-18-14)12(10-13(15)16-2)19-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyGULHTVUCZZSJIH-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

Analyze methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
2(3H)-Furanone, dihydro-3-(phenylthio)-
CID 10997893
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Ethyl 2-phenylsulfanylpent-4-enoate
CID 10082846
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
1-(Phenylsulfanyl)ethyl butanoate
CID 71348497
2-Phenylsulfanylethyl pentanoate
CID 169880890
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate (CID 10588969) is methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate is COC(=O)CC(Sc1ccccc1)C1(C)OCCO1.
What is the InChIKey of methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate?
The InChIKey is GULHTVUCZZSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(17-8-9-18-14)12(10-13(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)-3-phenylsulfanylpropanoate?
methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-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)-3-phenylsulfanylpropanoate is sourced from PubChem (CID 10588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).