4-chloro-5-iodo-2-(thian-2-yl)pyrimidine

C9H10ClIN2S — CID 80623104

IUPAC4-chloro-5-iodo-2-(thian-2-yl)pyrimidine
SMILESClc1nc(C2CCCCS2)ncc1I
InChIInChI=1S/C9H10ClIN2S/c10-8-6(11)5-12-9(13-8)7-3-1-2-4-14-7/h5,7H,1-4H2
InChIKeyFYNYUWXJMAAQCN-UHFFFAOYSA-N
MW340.62 g/mol
LogP3.69
Rot. Bonds1

About 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine

4-chloro-5-iodo-2-(thian-2-yl)pyrimidine (PubChem CID 80623104) has the molecular formula C9H10ClIN2S and a molecular weight of 340.62 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(thian-2-yl)pyrimidine
PubChem CID80623104
Molecular FormulaC9H10ClIN2S
Molecular Weight340.62 g/mol
Exact Mass339.93
IUPAC Name4-chloro-5-iodo-2-(thian-2-yl)pyrimidine
SMILESClc1nc(C2CCCCS2)ncc1I
InChIInChI=1S/C9H10ClIN2S/c10-8-6(11)5-12-9(13-8)7-3-1-2-4-14-7/h5,7H,1-4H2
InChIKeyFYNYUWXJMAAQCN-UHFFFAOYSA-N
XLogP3.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-(propylsulfanylmethyl)pyrimidine
CID 65129632
2-(Butan-2-ylsulfanylmethyl)-4-chloropyrimidine
CID 65136039
4-Chloro-2-(cyclopentylsulfanylmethyl)pyrimidine
CID 65139220
4-Chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 65139777
5-(Chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 65144664
4-(5-Iodopyrimidin-4-yl)thiomorpholine
CID 65419103
4-Chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine
CID 66291847
4-Chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine
CID 66292047
4-Chloro-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidine
CID 66292048
5-Bromo-4-chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 66292446
2-(Tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine
CID 66293060
4-Chloro-5-iodo-2-(methylsulfanylmethyl)pyrimidine
CID 66293069

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine (CID 80623104) is 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine is Clc1nc(C2CCCCS2)ncc1I.
What is the InChIKey of 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine?
The InChIKey is FYNYUWXJMAAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIN2S/c10-8-6(11)5-12-9(13-8)7-3-1-2-4-14-7/h5,7H,1-4H2.
What are the key properties of 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine?
4-chloro-5-iodo-2-(thian-2-yl)pyrimidine has a molecular weight of 340.62 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-(thian-2-yl)pyrimidine is sourced from PubChem (CID 80623104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).