methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate

C16H20O2S — CID 144572149

IUPACmethyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2C#CS(C)(C)C)CC1
InChIInChI=1S/C16H20O2S/c1-18-15(17)16(10-11-16)14-8-6-5-7-13(14)9-12-19(2,3)4/h5-8H,10-11H2,1-4H3
InChIKeyVFNIETORQNHXTO-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.89
Rot. Bonds2

About methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144572149) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate
PubChem CID144572149
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Namemethyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2C#CS(C)(C)C)CC1
InChIInChI=1S/C16H20O2S/c1-18-15(17)16(10-11-16)14-8-6-5-7-13(14)9-12-19(2,3)4/h5-8H,10-11H2,1-4H3
InChIKeyVFNIETORQNHXTO-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate (CID 144572149) is methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccccc2C#CS(C)(C)C)CC1.
What is the InChIKey of methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VFNIETORQNHXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-18-15(17)16(10-11-16)14-8-6-5-7-13(14)9-12-19(2,3)4/h5-8H,10-11H2,1-4H3.
What are the key properties of methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).