(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine

C10H17BrNO3PS — CID 171191732

IUPAC(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(C)c(Br)s1
InChIInChI=1S/C10H17BrNO3PS/c1-4-14-16(13,15-5-2)10(12)8-6-7(3)9(11)17-8/h6,10H,4-5,12H2,1-3H3/t10-/m0/s1
InChIKeyVXCUMLDNSFHBTH-JTQLQIEISA-N
MW342.20 g/mol
LogP4.04
Rot. Bonds6

About (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine

(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine (PubChem CID 171191732) has the molecular formula C10H17BrNO3PS and a molecular weight of 342.20 g/mol. Its IUPAC name is (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine
PubChem CID171191732
Molecular FormulaC10H17BrNO3PS
Molecular Weight342.20 g/mol
Exact Mass340.99
IUPAC Name(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(C)c(Br)s1
InChIInChI=1S/C10H17BrNO3PS/c1-4-14-16(13,15-5-2)10(12)8-6-7(3)9(11)17-8/h6,10H,4-5,12H2,1-3H3/t10-/m0/s1
InChIKeyVXCUMLDNSFHBTH-JTQLQIEISA-N
XLogP4.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-4-methoxybutan-1-amine
CID 105055102
(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine
CID 171191914
ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
CID 79991140
ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate
CID 79991353
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247467
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177
1-(5-bromo-4-methylthiophen-2-yl)-2-propan-2-yloxyethanamine
CID 105013420
1-(5-bromo-4-methylthiophen-2-yl)-2-methylpentan-1-amine
CID 79992174
(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
CID 171222868
4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanamide
CID 79991570

Frequently Asked Questions

What is the IUPAC name of (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine (CID 171191732) is (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1cc(C)c(Br)s1.
What is the InChIKey of (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine?
The InChIKey is VXCUMLDNSFHBTH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17BrNO3PS/c1-4-14-16(13,15-5-2)10(12)8-6-7(3)9(11)17-8/h6,10H,4-5,12H2,1-3H3/t10-/m0/s1.
What are the key properties of (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine?
(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine has a molecular weight of 342.20 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).