methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

C14H16ClFO2S — CID 114000181

IUPACmethyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClFO2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyHDPHTYWXHYVMII-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000181) has the molecular formula C14H16ClFO2S and a molecular weight of 302.80 g/mol. Its IUPAC name is methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID114000181
Molecular FormulaC14H16ClFO2S
Molecular Weight302.80 g/mol
Exact Mass302.05
IUPAC Namemethyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClFO2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyHDPHTYWXHYVMII-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
methyl 2-[1-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778301
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 114000181) is methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is HDPHTYWXHYVMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-12(16)11(15)6-10/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 302.80 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).