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

C13H15NO5S2 — CID 87302637

IUPAC(2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid
SMILESCC(C)(C)C(N(C(=O)O)c1ccc(C#CCO)s1)=S(=O)=O
InChIInChI=1S/C13H15NO5S2/c1-13(2,3)11(21(18)19)14(12(16)17)10-7-6-9(20-10)5-4-8-15/h6-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyYLAQVSZFCFPTCQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.63
Rot. Bonds1

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

(2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid (PubChem CID 87302637) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid
PubChem CID87302637
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name(2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid
SMILESCC(C)(C)C(N(C(=O)O)c1ccc(C#CCO)s1)=S(=O)=O
InChIInChI=1S/C13H15NO5S2/c1-13(2,3)11(21(18)19)14(12(16)17)10-7-6-9(20-10)5-4-8-15/h6-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyYLAQVSZFCFPTCQ-UHFFFAOYSA-N
XLogP1.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid?
The IUPAC name of (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid (CID 87302637) is (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid.
What is the SMILES notation for (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid?
The canonical SMILES for (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid is CC(C)(C)C(N(C(=O)O)c1ccc(C#CCO)s1)=S(=O)=O.
What is the InChIKey of (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid?
The InChIKey is YLAQVSZFCFPTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-13(2,3)11(21(18)19)14(12(16)17)10-7-6-9(20-10)5-4-8-15/h6-7,15H,8H2,1-3H3,(H,16,17).
What are the key properties of (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid?
(2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid has a molecular weight of 329.40 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-sulfonylpropyl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]carbamic acid is sourced from PubChem (CID 87302637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).