1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone

C14H17ClO3S — CID 107752386

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSC2CCOC2C)cc1Cl
InChIInChI=1S/C14H17ClO3S/c1-9-14(5-6-18-9)19-8-12(16)10-3-4-13(17-2)11(15)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMSWPSQZOZFVGTA-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.44
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone

1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone (PubChem CID 107752386) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
PubChem CID107752386
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSC2CCOC2C)cc1Cl
InChIInChI=1S/C14H17ClO3S/c1-9-14(5-6-18-9)19-8-12(16)10-3-4-13(17-2)11(15)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMSWPSQZOZFVGTA-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752409
(3-chloro-4-methoxyphenyl)-(2-methyloxolan-3-yl)methanone
CID 79759516
1-(2,4-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752435
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
1-(3-chloro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81204171
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432505
(3-chloro-4-methoxyphenyl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65154431

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone (CID 107752386) is 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone is COc1ccc(C(=O)CSC2CCOC2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
The InChIKey is MSWPSQZOZFVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-9-14(5-6-18-9)19-8-12(16)10-3-4-13(17-2)11(15)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone?
1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone has a molecular weight of 300.81 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone is sourced from PubChem (CID 107752386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).