methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate

C16H24BrNO2S — CID 64704732

IUPACmethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C16H24BrNO2S/c1-5-9-18-16(3,15(19)20-4)11-12(2)21-14-8-6-7-13(17)10-14/h6-8,10,12,18H,5,9,11H2,1-4H3
InChIKeyGEIVVCBWOYKGAM-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.25
Rot. Bonds8

About methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate

methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate (PubChem CID 64704732) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
PubChem CID64704732
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)Sc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C16H24BrNO2S/c1-5-9-18-16(3,15(19)20-4)11-12(2)21-14-8-6-7-13(17)10-14/h6-8,10,12,18H,5,9,11H2,1-4H3
InChIKeyGEIVVCBWOYKGAM-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate?
The IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate (CID 64704732) is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate?
The canonical SMILES for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate is CCCNC(C)(CC(C)Sc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate?
The InChIKey is GEIVVCBWOYKGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-5-9-18-16(3,15(19)20-4)11-12(2)21-14-8-6-7-13(17)10-14/h6-8,10,12,18H,5,9,11H2,1-4H3.
What are the key properties of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate?
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate has a molecular weight of 374.34 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate is sourced from PubChem (CID 64704732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).