4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine

C11H14ClIN2S — CID 80622520

IUPAC4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine
SMILESCC(C)c1nc(C2CCCS2)nc(Cl)c1I
InChIInChI=1S/C11H14ClIN2S/c1-6(2)9-8(13)10(12)15-11(14-9)7-4-3-5-16-7/h6-7H,3-5H2,1-2H3
InChIKeyXUCJBSDAQRVURL-UHFFFAOYSA-N
MW368.67 g/mol
LogP4.43
Rot. Bonds2

About 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine

4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine (PubChem CID 80622520) has the molecular formula C11H14ClIN2S and a molecular weight of 368.67 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine
PubChem CID80622520
Molecular FormulaC11H14ClIN2S
Molecular Weight368.67 g/mol
Exact Mass367.96
IUPAC Name4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine
SMILESCC(C)c1nc(C2CCCS2)nc(Cl)c1I
InChIInChI=1S/C11H14ClIN2S/c1-6(2)9-8(13)10(12)15-11(14-9)7-4-3-5-16-7/h6-7H,3-5H2,1-2H3
InChIKeyXUCJBSDAQRVURL-UHFFFAOYSA-N
XLogP4.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine (CID 80622520) is 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine is CC(C)c1nc(C2CCCS2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine?
The InChIKey is XUCJBSDAQRVURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIN2S/c1-6(2)9-8(13)10(12)15-11(14-9)7-4-3-5-16-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine?
4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine has a molecular weight of 368.67 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine is sourced from PubChem (CID 80622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).