(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid

C10H12BrNO2S — CID 122552875

IUPAC(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid
SMILESCCSc1ccc(Br)cc1CNC(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-2-15-9-4-3-8(11)5-7(9)6-12-10(13)14/h3-5,12H,2,6H2,1H3,(H,13,14)
InChIKeyRMHNJSMXMFYXKH-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.33
Rot. Bonds4

About (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid

(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid (PubChem CID 122552875) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid
PubChem CID122552875
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid
SMILESCCSc1ccc(Br)cc1CNC(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-2-15-9-4-3-8(11)5-7(9)6-12-10(13)14/h3-5,12H,2,6H2,1H3,(H,13,14)
InChIKeyRMHNJSMXMFYXKH-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[4-bromo-2-(2,2-difluoroethyl)phenyl]methylcarbamic acid
CID 159543729
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 114231437
[4-(5-bromo-2-ethylsulfanylphenyl)-2-methylbutan-2-yl] carbamate
CID 151876643
1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid?
The IUPAC name of (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid (CID 122552875) is (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid.
What is the SMILES notation for (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid?
The canonical SMILES for (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid is CCSc1ccc(Br)cc1CNC(=O)O.
What is the InChIKey of (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid?
The InChIKey is RMHNJSMXMFYXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-2-15-9-4-3-8(11)5-7(9)6-12-10(13)14/h3-5,12H,2,6H2,1H3,(H,13,14).
What are the key properties of (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid?
(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid has a molecular weight of 290.18 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid is sourced from PubChem (CID 122552875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).