(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate

C10H12BrNO2S — CID 82824972

IUPAC(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2
InChIKeyPYONVLFCKGNTDU-UHFFFAOYSA-N
MW290.18 g/mol
LogP1.75
Rot. Bonds4

About (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate

(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate (PubChem CID 82824972) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
PubChem CID82824972
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2
InChIKeyPYONVLFCKGNTDU-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-bromophenyl)methyl 2-aminopent-4-ynoate
CID 82823834
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 82824643
(4-bromophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894912
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
CID 102105842
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate?
The IUPAC name of (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate (CID 82824972) is (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate is NC(CS)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate?
The InChIKey is PYONVLFCKGNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2.
What are the key properties of (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate?
(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate has a molecular weight of 290.18 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 82824972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).