4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline

C20H25NO2S — CID 70657645

IUPAC4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h6-12H,1,13-14H2,2-5H3
InChIKeyCTNIKXULCJKNMA-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.80
Rot. Bonds8

About 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline

4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline (PubChem CID 70657645) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline
PubChem CID70657645
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h6-12H,1,13-14H2,2-5H3
InChIKeyCTNIKXULCJKNMA-UHFFFAOYSA-N
XLogP4.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline (CID 70657645) is 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline is C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OC)c(C)c1.
What is the InChIKey of 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline?
The InChIKey is CTNIKXULCJKNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h6-12H,1,13-14H2,2-5H3.
What are the key properties of 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline?
4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline has a molecular weight of 343.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-N,N-dimethylaniline is sourced from PubChem (CID 70657645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).