2-benzylsulfanyl-4-chloro-5-iodopyrimidine

C11H8ClIN2S — CID 91469234

IUPAC2-benzylsulfanyl-4-chloro-5-iodopyrimidine
SMILESClc1nc(SCc2ccccc2)ncc1I
InChIInChI=1S/C11H8ClIN2S/c12-10-9(13)6-14-11(15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLVQAHHSUFBMGED-UHFFFAOYSA-N
MW362.62 g/mol
LogP4.03
Rot. Bonds3

About 2-benzylsulfanyl-4-chloro-5-iodopyrimidine

2-benzylsulfanyl-4-chloro-5-iodopyrimidine (PubChem CID 91469234) has the molecular formula C11H8ClIN2S and a molecular weight of 362.62 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-chloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-chloro-5-iodopyrimidine
PubChem CID91469234
Molecular FormulaC11H8ClIN2S
Molecular Weight362.62 g/mol
Exact Mass361.91
IUPAC Name2-benzylsulfanyl-4-chloro-5-iodopyrimidine
SMILESClc1nc(SCc2ccccc2)ncc1I
InChIInChI=1S/C11H8ClIN2S/c12-10-9(13)6-14-11(15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLVQAHHSUFBMGED-UHFFFAOYSA-N
XLogP4.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 54.03
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

2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
2-benzylsulfanyl-4-chloro-6-methylthieno[2,3-d]pyrimidine
CID 95528650
N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
CID 46209502
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
CID 16642955
2-benzylsulfanyl-6,7-dihydro-5H-quinazolin-8-one
CID 57444113
3-benzylsulfanyl-8-chloro-1,7-naphthyridine
CID 86687547
2-benzylsulfanyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine
CID 15143169
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
2-benzylsulfanylpyrimidine-4-carbonitrile
CID 107551302
4-benzylsulfanyl-5-chloropyrimidin-2-amine
CID 80887728
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
4-benzylsulfanyl-2-chloropyrimidine
CID 51033897

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-chloro-5-iodopyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-chloro-5-iodopyrimidine (CID 91469234) is 2-benzylsulfanyl-4-chloro-5-iodopyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-chloro-5-iodopyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-chloro-5-iodopyrimidine is Clc1nc(SCc2ccccc2)ncc1I.
What is the InChIKey of 2-benzylsulfanyl-4-chloro-5-iodopyrimidine?
The InChIKey is LVQAHHSUFBMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2S/c12-10-9(13)6-14-11(15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-benzylsulfanyl-4-chloro-5-iodopyrimidine?
2-benzylsulfanyl-4-chloro-5-iodopyrimidine has a molecular weight of 362.62 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-chloro-5-iodopyrimidine is sourced from PubChem (CID 91469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).