[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid

C9H6BrNO4S2 — CID 87609642

IUPAC[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid
SMILESO=C(O)N(C=S(=O)=O)c1ccc(C#CCBr)s1
InChIInChI=1S/C9H6BrNO4S2/c10-5-1-2-7-3-4-8(16-7)11(9(12)13)6-17(14)15/h3-4,6H,5H2,(H,12,13)
InChIKeyHHNWMCSTTSVOII-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.62
Rot. Bonds2

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

[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid (PubChem CID 87609642) has the molecular formula C9H6BrNO4S2 and a molecular weight of 336.19 g/mol. Its IUPAC name is [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid.

Molecular Properties

Compound Name[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid
PubChem CID87609642
Molecular FormulaC9H6BrNO4S2
Molecular Weight336.19 g/mol
Exact Mass334.89
IUPAC Name[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid
SMILESO=C(O)N(C=S(=O)=O)c1ccc(C#CCBr)s1
InChIInChI=1S/C9H6BrNO4S2/c10-5-1-2-7-3-4-8(16-7)11(9(12)13)6-17(14)15/h3-4,6H,5H2,(H,12,13)
InChIKeyHHNWMCSTTSVOII-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.62
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]-(sulfonylmethyl)carbamic acid?
The IUPAC name of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid (CID 87609642) is [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid.
What is the SMILES notation for [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid?
The canonical SMILES for [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid is O=C(O)N(C=S(=O)=O)c1ccc(C#CCBr)s1.
What is the InChIKey of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid?
The InChIKey is HHNWMCSTTSVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO4S2/c10-5-1-2-7-3-4-8(16-7)11(9(12)13)6-17(14)15/h3-4,6H,5H2,(H,12,13).
What are the key properties of [5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid?
[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-(sulfonylmethyl)carbamic acid has a molecular weight of 336.19 g/mol, XLogP of 1.62, 2 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]-(sulfonylmethyl)carbamic acid is sourced from PubChem (CID 87609642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).