(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate

C17H18O3S — CID 13215965

IUPAC(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate
SMILESCOC(Sc1ccccc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-13(18)20-16(14-9-5-3-6-10-14)17(19-2)21-15-11-7-4-8-12-15/h3-12,16-17H,1-2H3
InChIKeyNKJKZXUJXNJULN-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.06
Rot. Bonds6

About (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate

(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate (PubChem CID 13215965) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate.

Molecular Properties

Compound Name(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate
PubChem CID13215965
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate
SMILESCOC(Sc1ccccc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-13(18)20-16(14-9-5-3-6-10-14)17(19-2)21-15-11-7-4-8-12-15/h3-12,16-17H,1-2H3
InChIKeyNKJKZXUJXNJULN-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
5-Benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
CID 54688983
4-Hydroxy-5-phenethylsulfanyl-2-phenyl-2,3-dihydropyran-6-one
CID 54688984
(+-)-trans-1,3-Diphenylallyl acetate
CID 6329567
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
CID 54733812
Benzyl 2-octylsulfinylacetate
CID 479450
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
Benzyl S-phenyl thiocarbonate
CID 3653998
1,2-Diphenylethylene diacetate
CID 229105
(Phenylthio)acetic acid, phenylmethyl ester
CID 533037
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate?
The IUPAC name of (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate (CID 13215965) is (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate.
What is the SMILES notation for (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate?
The canonical SMILES for (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate is COC(Sc1ccccc1)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate?
The InChIKey is NKJKZXUJXNJULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13(18)20-16(14-9-5-3-6-10-14)17(19-2)21-15-11-7-4-8-12-15/h3-12,16-17H,1-2H3.
What are the key properties of (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate?
(2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate has a molecular weight of 302.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-1-phenyl-2-phenylsulfanylethyl) acetate is sourced from PubChem (CID 13215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).