cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate

C12H12BrNO3S — CID 95347743

IUPACcyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate
SMILESN#CCOC(=O)CCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3S/c13-10-3-5-11(6-4-10)18(16)9-1-2-12(15)17-8-7-14/h3-6H,1-2,8-9H2/t18-/m0/s1
InChIKeyYWFNRKCXFXNFDL-SFHVURJKSA-N
MW330.20 g/mol
LogP2.40
Rot. Bonds6

About cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate

cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate (PubChem CID 95347743) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate.

Molecular Properties

Compound Namecyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate
PubChem CID95347743
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Namecyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate
SMILESN#CCOC(=O)CCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3S/c13-10-3-5-11(6-4-10)18(16)9-1-2-12(15)17-8-7-14/h3-6H,1-2,8-9H2/t18-/m0/s1
InChIKeyYWFNRKCXFXNFDL-SFHVURJKSA-N
XLogP2.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate
CID 95353673
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
5-(4-bromophenyl)sulfinylpentan-1-amine
CID 81328453
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
CID 119170548
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
CID 95323144
N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
CID 119571593

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate?
The IUPAC name of cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate (CID 95347743) is cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate.
What is the SMILES notation for cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate?
The canonical SMILES for cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate is N#CCOC(=O)CCC[S@](=O)c1ccc(Br)cc1.
What is the InChIKey of cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate?
The InChIKey is YWFNRKCXFXNFDL-SFHVURJKSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-10-3-5-11(6-4-10)18(16)9-1-2-12(15)17-8-7-14/h3-6H,1-2,8-9H2/t18-/m0/s1.
What are the key properties of cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate?
cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate has a molecular weight of 330.20 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[(S)-(4-bromophenyl)sulfinyl]butanoate is sourced from PubChem (CID 95347743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).