2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone

C14H20O3S — CID 66102960

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CSCC(C)CO
InChIInChI=1S/C14H20O3S/c1-10-4-5-12(14(6-10)17-3)13(16)9-18-8-11(2)7-15/h4-6,11,15H,7-9H2,1-3H3
InChIKeyFLHVRNATWHXZEZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.55
Rot. Bonds7

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone

2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone (PubChem CID 66102960) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
PubChem CID66102960
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CSCC(C)CO
InChIInChI=1S/C14H20O3S/c1-10-4-5-12(14(6-10)17-3)13(16)9-18-8-11(2)7-15/h4-6,11,15H,7-9H2,1-3H3
InChIKeyFLHVRNATWHXZEZ-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide
CID 114234153
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 43232681
3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105221
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
1-(2-methoxy-4-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642175
1-(2-methoxy-4-methylphenyl)-2-thiophen-2-ylsulfanylethanone
CID 43801932
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
1-(2-methoxy-4-methylphenyl)-2-pyridin-2-ylsulfanylethanone
CID 43802368
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone (CID 66102960) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone is COc1cc(C)ccc1C(=O)CSCC(C)CO.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone?
The InChIKey is FLHVRNATWHXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-4-5-12(14(6-10)17-3)13(16)9-18-8-11(2)7-15/h4-6,11,15H,7-9H2,1-3H3.
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone?
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone has a molecular weight of 268.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 66102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).