methyl 3-(oxan-4-ylsulfanyl)butanoate

C10H18O3S — CID 62996938

IUPACmethyl 3-(oxan-4-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SC1CCOCC1
InChIInChI=1S/C10H18O3S/c1-8(7-10(11)12-2)14-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyDOKABFARTOIFFC-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-(oxan-4-ylsulfanyl)butanoate

methyl 3-(oxan-4-ylsulfanyl)butanoate (PubChem CID 62996938) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-(oxan-4-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(oxan-4-ylsulfanyl)butanoate
PubChem CID62996938
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-(oxan-4-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SC1CCOCC1
InChIInChI=1S/C10H18O3S/c1-8(7-10(11)12-2)14-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyDOKABFARTOIFFC-UHFFFAOYSA-N
XLogP1.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-methylcyclohexyl)sulfanylbutanoate
CID 62722596
methyl 3-(dimethylamino)-3-(oxan-4-yl)propanoate
CID 116910252
methyl 3-(ethylamino)-3-(oxan-4-yl)propanoate
CID 65235068
methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate
CID 114621054
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
methyl 3-hydroxy-4-(oxan-4-ylamino)butanoate
CID 115123249
methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate
CID 116910321
tert-butyl 2-(oxan-4-ylsulfanyl)propanoate
CID 66338662
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
methyl 3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 55159943
methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 62989798
4-(oxan-4-ylsulfanyl)-N-propylpentan-2-amine
CID 64704651

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-4-ylsulfanyl)butanoate?
The IUPAC name of methyl 3-(oxan-4-ylsulfanyl)butanoate (CID 62996938) is methyl 3-(oxan-4-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(oxan-4-ylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(oxan-4-ylsulfanyl)butanoate is COC(=O)CC(C)SC1CCOCC1.
What is the InChIKey of methyl 3-(oxan-4-ylsulfanyl)butanoate?
The InChIKey is DOKABFARTOIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(7-10(11)12-2)14-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(oxan-4-ylsulfanyl)butanoate?
methyl 3-(oxan-4-ylsulfanyl)butanoate has a molecular weight of 218.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-4-ylsulfanyl)butanoate is sourced from PubChem (CID 62996938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).