2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine

C10H13ClN2O2S — CID 103780257

IUPAC2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
SMILESO=S1(=O)CCCC1CNc1ccnc(Cl)c1
InChIInChI=1S/C10H13ClN2O2S/c11-10-6-8(3-4-12-10)13-7-9-2-1-5-16(9,14)15/h3-4,6,9H,1-2,5,7H2,(H,12,13)
InChIKeyVRWRTMHWWRTSTH-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.72
Rot. Bonds3

About 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine

2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine (PubChem CID 103780257) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
PubChem CID103780257
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
SMILESO=S1(=O)CCCC1CNc1ccnc(Cl)c1
InChIInChI=1S/C10H13ClN2O2S/c11-10-6-8(3-4-12-10)13-7-9-2-1-5-16(9,14)15/h3-4,6,9H,1-2,5,7H2,(H,12,13)
InChIKeyVRWRTMHWWRTSTH-UHFFFAOYSA-N
XLogP1.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine (CID 103780257) is 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine is O=S1(=O)CCCC1CNc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine?
The InChIKey is VRWRTMHWWRTSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-10-6-8(3-4-12-10)13-7-9-2-1-5-16(9,14)15/h3-4,6,9H,1-2,5,7H2,(H,12,13).
What are the key properties of 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine?
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine has a molecular weight of 260.75 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 103780257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).