methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate

C15H17ClO3S — CID 107777463

IUPACmethyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyBDHZJAZURNQCOG-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777463) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777463
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyBDHZJAZURNQCOG-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777463) is methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(C(C)=O)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is BDHZJAZURNQCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 312.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).