methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate

C19H22O3S2 — CID 70396555

IUPACmethyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(Sc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-21-16-9-6-10-17(13-16)24-18(15-7-4-3-5-8-15)11-12-23-14-19(20)22-2/h3-10,13,18H,11-12,14H2,1-2H3
InChIKeyKTTOEJZIXLVLDA-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.82
Rot. Bonds9

About methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate

methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate (PubChem CID 70396555) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate
PubChem CID70396555
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(Sc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-21-16-9-6-10-17(13-16)24-18(15-7-4-3-5-8-15)11-12-23-14-19(20)22-2/h3-10,13,18H,11-12,14H2,1-2H3
InChIKeyKTTOEJZIXLVLDA-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-hydroxy-3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate
CID 15926584
methyl 2-[2-hydroxy-3-(2-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropyl]sulfanylacetate
CID 67944579
N-benzhydryl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 55546559
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
2-(3-methoxyphenyl)-2-phenylsulfanylethanamine
CID 55017885
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
2-(4-fluorophenyl)-2-(3-methoxyphenyl)sulfanylethanamine
CID 55015465
2-(3-methoxyphenyl)sulfanyl-2-(4-methylphenyl)ethanamine
CID 55016420
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
N-[2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 46935149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate (CID 70396555) is methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate is COC(=O)CSCCC(Sc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate?
The InChIKey is KTTOEJZIXLVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-21-16-9-6-10-17(13-16)24-18(15-7-4-3-5-8-15)11-12-23-14-19(20)22-2/h3-10,13,18H,11-12,14H2,1-2H3.
What are the key properties of methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate?
methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate has a molecular weight of 362.52 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate is sourced from PubChem (CID 70396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).