2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone

C13H18O3S — CID 66136822

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC(C)CCO)cc1
InChIInChI=1S/C13H18O3S/c1-10(7-8-14)17-9-13(15)11-3-5-12(16-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMWNDHSWKBIYFJL-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.38
Rot. Bonds7

About 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone

2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone (PubChem CID 66136822) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
PubChem CID66136822
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC(C)CCO)cc1
InChIInChI=1S/C13H18O3S/c1-10(7-8-14)17-9-13(15)11-3-5-12(16-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMWNDHSWKBIYFJL-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxybutan-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66138384
1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
CID 66138161
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
(Z)-10-hydroxy-1-(4-methoxyphenyl)-4,8-dimethyldec-4-en-1-one
CID 140821197
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206
sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene
CID 23700973
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone (CID 66136822) is 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSC(C)CCO)cc1.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is MWNDHSWKBIYFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(7-8-14)17-9-13(15)11-3-5-12(16-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 66136822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).