methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate

C10H18O4S — CID 56851307

IUPACmethyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSC[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O4S/c1-10(2)13-6-8(14-10)7-15-5-4-9(11)12-3/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyFDLROZPEWOTUFJ-MRVPVSSYSA-N
MW234.32 g/mol
LogP1.43
Rot. Bonds5

About methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate

methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate (PubChem CID 56851307) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate
PubChem CID56851307
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSC[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O4S/c1-10(2)13-6-8(14-10)7-15-5-4-9(11)12-3/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyFDLROZPEWOTUFJ-MRVPVSSYSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

(5-acetyloxy-1,3-oxathiolan-2-yl)methyl Butanoate
CID 11379646
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl] acetate
CID 175035699
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 86306638
Butyl 3-{[2-(acetyloxy)-3-isopropoxypropyl]sulfanyl}propanoate
CID 102524368
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
methyl (2R,5R)-5-[(2R)-2-methoxypropanoyl]oxy-1,3-oxathiolane-2-carboxylate
CID 155930847
2beta-Acetoxy-4beta,5-dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 539118
2beta-Acetoxy-5-methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 539119
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
[(2R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11390993
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate (CID 56851307) is methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate is COC(=O)CCSC[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate?
The InChIKey is FDLROZPEWOTUFJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2)13-6-8(14-10)7-15-5-4-9(11)12-3/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate?
methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate has a molecular weight of 234.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 56851307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).