2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide

C14H20BrNO3S — CID 103712702

IUPAC2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
SMILESCOCCC(C)(O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-14(18,7-8-19-2)10-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyJSOMMVJSAVSACV-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.44
Rot. Bonds8

About 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide

2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide (PubChem CID 103712702) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
PubChem CID103712702
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
SMILESCOCCC(C)(O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-14(18,7-8-19-2)10-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyJSOMMVJSAVSACV-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide
CID 103712176
2-tert-butylsulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712613
2-(4-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760679
2-(4-bromophenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 7995383
2-(4-bromophenyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104858278
2-(4-bromophenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390574
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423729
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 66170023
2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
1-[1-(4-bromophenyl)propylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784328
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
2-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825250

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide (CID 103712702) is 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide is COCCC(C)(O)CNC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide?
The InChIKey is JSOMMVJSAVSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-14(18,7-8-19-2)10-16-13(17)9-20-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide?
2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide has a molecular weight of 362.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide is sourced from PubChem (CID 103712702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).