[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid

C13H14BrNO4S2 — CID 87303064

IUPAC[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid
SMILESCC(C)(C)C(N(C(=O)O)c1ccc(C#CCBr)s1)=S(=O)=O
InChIInChI=1S/C13H14BrNO4S2/c1-13(2,3)11(21(18)19)15(12(16)17)10-7-6-9(20-10)5-4-8-14/h6-7H,8H2,1-3H3,(H,16,17)
InChIKeyNVMVWPZLMNODRL-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.03
Rot. Bonds1

About [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid

[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid (PubChem CID 87303064) has the molecular formula C13H14BrNO4S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid
PubChem CID87303064
Molecular FormulaC13H14BrNO4S2
Molecular Weight392.30 g/mol
Exact Mass390.95
IUPAC Name[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid
SMILESCC(C)(C)C(N(C(=O)O)c1ccc(C#CCBr)s1)=S(=O)=O
InChIInChI=1S/C13H14BrNO4S2/c1-13(2,3)11(21(18)19)15(12(16)17)10-7-6-9(20-10)5-4-8-14/h6-7H,8H2,1-3H3,(H,16,17)
InChIKeyNVMVWPZLMNODRL-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid?
The IUPAC name of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid (CID 87303064) is [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid.
What is the SMILES notation for [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid?
The canonical SMILES for [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid is CC(C)(C)C(N(C(=O)O)c1ccc(C#CCBr)s1)=S(=O)=O.
What is the InChIKey of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid?
The InChIKey is NVMVWPZLMNODRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S2/c1-13(2,3)11(21(18)19)15(12(16)17)10-7-6-9(20-10)5-4-8-14/h6-7H,8H2,1-3H3,(H,16,17).
What are the key properties of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid?
[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid has a molecular weight of 392.30 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(2,2-dimethyl-1-sulfonylpropyl)carbamic acid is sourced from PubChem (CID 87303064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).