pentyl 2-hydroxy-2-methylsulfanylbutanoate

C10H20O3S — CID 172855788

IUPACpentyl 2-hydroxy-2-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(O)(CC)SC
InChIInChI=1S/C10H20O3S/c1-4-6-7-8-13-9(11)10(12,5-2)14-3/h12H,4-8H2,1-3H3
InChIKeyYRMDPVAGQNELRW-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.18
Rot. Bonds7

About pentyl 2-hydroxy-2-methylsulfanylbutanoate

pentyl 2-hydroxy-2-methylsulfanylbutanoate (PubChem CID 172855788) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is pentyl 2-hydroxy-2-methylsulfanylbutanoate.

Molecular Properties

Compound Namepentyl 2-hydroxy-2-methylsulfanylbutanoate
PubChem CID172855788
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namepentyl 2-hydroxy-2-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(O)(CC)SC
InChIInChI=1S/C10H20O3S/c1-4-6-7-8-13-9(11)10(12,5-2)14-3/h12H,4-8H2,1-3H3
InChIKeyYRMDPVAGQNELRW-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octyl 2-hydroxy-2-methylsulfanylbutanoate
CID 172774817
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
pentyl 2,2-dimethylbutanoate
CID 59940538
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
pentyl 2-ethyl-2-hydroxypentanoate
CID 174930483
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of pentyl 2-hydroxy-2-methylsulfanylbutanoate?
The IUPAC name of pentyl 2-hydroxy-2-methylsulfanylbutanoate (CID 172855788) is pentyl 2-hydroxy-2-methylsulfanylbutanoate.
What is the SMILES notation for pentyl 2-hydroxy-2-methylsulfanylbutanoate?
The canonical SMILES for pentyl 2-hydroxy-2-methylsulfanylbutanoate is CCCCCOC(=O)C(O)(CC)SC.
What is the InChIKey of pentyl 2-hydroxy-2-methylsulfanylbutanoate?
The InChIKey is YRMDPVAGQNELRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-6-7-8-13-9(11)10(12,5-2)14-3/h12H,4-8H2,1-3H3.
What are the key properties of pentyl 2-hydroxy-2-methylsulfanylbutanoate?
pentyl 2-hydroxy-2-methylsulfanylbutanoate has a molecular weight of 220.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-hydroxy-2-methylsulfanylbutanoate is sourced from PubChem (CID 172855788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).