3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide

C22H29NO3S — CID 10068819

IUPAC3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H29NO3S/c1-3-4-14-23(2)22(26)13-15-27-21(18-7-11-20(25)12-8-18)16-17-5-9-19(24)10-6-17/h5-12,21,24-25H,3-4,13-16H2,1-2H3
InChIKeyIQAXROZGKIITDK-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.76
Rot. Bonds10

About 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide

3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide (PubChem CID 10068819) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide
PubChem CID10068819
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H29NO3S/c1-3-4-14-23(2)22(26)13-15-27-21(18-7-11-20(25)12-8-18)16-17-5-9-19(24)10-6-17/h5-12,21,24-25H,3-4,13-16H2,1-2H3
InChIKeyIQAXROZGKIITDK-UHFFFAOYSA-N
XLogP4.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide?
The IUPAC name of 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide (CID 10068819) is 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide.
What is the SMILES notation for 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide?
The canonical SMILES for 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide is CCCCN(C)C(=O)CCSC(Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide?
The InChIKey is IQAXROZGKIITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-3-4-14-23(2)22(26)13-15-27-21(18-7-11-20(25)12-8-18)16-17-5-9-19(24)10-6-17/h5-12,21,24-25H,3-4,13-16H2,1-2H3.
What are the key properties of 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide?
3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide has a molecular weight of 387.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide is sourced from PubChem (CID 10068819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).