methyl 3-[(3R)-thian-3-yl]propanoate

C9H16O2S — CID 91174281

IUPACmethyl 3-[(3R)-thian-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCCSC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)5-4-8-3-2-6-12-7-8/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyHHLQVFLNFWJFBA-QMMMGPOBSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds3

About methyl 3-[(3R)-thian-3-yl]propanoate

methyl 3-[(3R)-thian-3-yl]propanoate (PubChem CID 91174281) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 3-[(3R)-thian-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-thian-3-yl]propanoate
PubChem CID91174281
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 3-[(3R)-thian-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCCSC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)5-4-8-3-2-6-12-7-8/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyHHLQVFLNFWJFBA-QMMMGPOBSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518303
Methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518307
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543739
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl thiecane-6-carboxylate
CID 15636157
Methyl 9-methyl-10,11-bis(methylthio)hexadecanoate
CID 129725724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-thian-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-thian-3-yl]propanoate (CID 91174281) is methyl 3-[(3R)-thian-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-thian-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-thian-3-yl]propanoate is COC(=O)CC[C@@H]1CCCSC1.
What is the InChIKey of methyl 3-[(3R)-thian-3-yl]propanoate?
The InChIKey is HHLQVFLNFWJFBA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)5-4-8-3-2-6-12-7-8/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 3-[(3R)-thian-3-yl]propanoate?
methyl 3-[(3R)-thian-3-yl]propanoate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-thian-3-yl]propanoate is sourced from PubChem (CID 91174281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).