methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate

C18H15ClO3S — CID 23988373

IUPACmethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-3-10-22-17-9-4-13(18(20)21-2)11-14(17)12-23-16-7-5-15(19)6-8-16/h1,4-9,11H,10,12H2,2H3
InChIKeyHFDASTLCXPVFLM-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.43
Rot. Bonds6

About methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate

methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate (PubChem CID 23988373) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate
PubChem CID23988373
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Namemethyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-3-10-22-17-9-4-13(18(20)21-2)11-14(17)12-23-16-7-5-15(19)6-8-16/h1,4-9,11H,10,12H2,2H3
InChIKeyHFDASTLCXPVFLM-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide
CID 133179087
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate (CID 23988373) is methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)OC)cc1CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate?
The InChIKey is HFDASTLCXPVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-3-10-22-17-9-4-13(18(20)21-2)11-14(17)12-23-16-7-5-15(19)6-8-16/h1,4-9,11H,10,12H2,2H3.
What are the key properties of methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate?
methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate has a molecular weight of 346.84 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate is sourced from PubChem (CID 23988373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).