methyl 2-(4-pentanoylphenyl)sulfanylbutanoate

C16H22O3S — CID 82164770

IUPACmethyl 2-(4-pentanoylphenyl)sulfanylbutanoate
SMILESCCCCC(=O)c1ccc(SC(CC)C(=O)OC)cc1
InChIInChI=1S/C16H22O3S/c1-4-6-7-14(17)12-8-10-13(11-9-12)20-15(5-2)16(18)19-3/h8-11,15H,4-7H2,1-3H3
InChIKeyIOXXJQBCDXPZKM-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.10
Rot. Bonds8

About methyl 2-(4-pentanoylphenyl)sulfanylbutanoate

methyl 2-(4-pentanoylphenyl)sulfanylbutanoate (PubChem CID 82164770) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-(4-pentanoylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-pentanoylphenyl)sulfanylbutanoate
PubChem CID82164770
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-(4-pentanoylphenyl)sulfanylbutanoate
SMILESCCCCC(=O)c1ccc(SC(CC)C(=O)OC)cc1
InChIInChI=1S/C16H22O3S/c1-4-6-7-14(17)12-8-10-13(11-9-12)20-15(5-2)16(18)19-3/h8-11,15H,4-7H2,1-3H3
InChIKeyIOXXJQBCDXPZKM-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
methyl 2-phenylsulfanylhexanoate
CID 12957041
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
methyl 2-(3-methylphenyl)sulfanylbutanoate
CID 54062372
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
methyl 4-nonanoylbenzoate
CID 70923237
propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649
methyl 2-(3,4-difluorophenyl)sulfanylhexanoate
CID 112692873
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pentanoylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-(4-pentanoylphenyl)sulfanylbutanoate (CID 82164770) is methyl 2-(4-pentanoylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(4-pentanoylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(4-pentanoylphenyl)sulfanylbutanoate is CCCCC(=O)c1ccc(SC(CC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-(4-pentanoylphenyl)sulfanylbutanoate?
The InChIKey is IOXXJQBCDXPZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-6-7-14(17)12-8-10-13(11-9-12)20-15(5-2)16(18)19-3/h8-11,15H,4-7H2,1-3H3.
What are the key properties of methyl 2-(4-pentanoylphenyl)sulfanylbutanoate?
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate has a molecular weight of 294.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pentanoylphenyl)sulfanylbutanoate is sourced from PubChem (CID 82164770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).