2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine

C10H15ClN2S — CID 80663452

IUPAC2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine
SMILESCCCCSCc1nc(C)cc(Cl)n1
InChIInChI=1S/C10H15ClN2S/c1-3-4-5-14-7-10-12-8(2)6-9(11)13-10/h6H,3-5,7H2,1-2H3
InChIKeyDAQNUICJPSGHQJ-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.47
Rot. Bonds5

About 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine

2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine (PubChem CID 80663452) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine
PubChem CID80663452
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine
SMILESCCCCSCc1nc(C)cc(Cl)n1
InChIInChI=1S/C10H15ClN2S/c1-3-4-5-14-7-10-12-8(2)6-9(11)13-10/h6H,3-5,7H2,1-2H3
InChIKeyDAQNUICJPSGHQJ-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine (CID 80663452) is 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine is CCCCSCc1nc(C)cc(Cl)n1.
What is the InChIKey of 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine?
The InChIKey is DAQNUICJPSGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-3-4-5-14-7-10-12-8(2)6-9(11)13-10/h6H,3-5,7H2,1-2H3.
What are the key properties of 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine?
2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine has a molecular weight of 230.76 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 80663452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).