2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine

C14H14Cl2N2OS — CID 16614050

IUPAC2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
SMILESClc1ccc(OCCCCSc2ncccn2)cc1Cl
InChIInChI=1S/C14H14Cl2N2OS/c15-12-5-4-11(10-13(12)16)19-8-1-2-9-20-14-17-6-3-7-18-14/h3-7,10H,1-2,8-9H2
InChIKeyNWAFPTXYMYZFJQ-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine

2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine (PubChem CID 16614050) has the molecular formula C14H14Cl2N2OS and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
PubChem CID16614050
Molecular FormulaC14H14Cl2N2OS
Molecular Weight329.25 g/mol
Exact Mass328.02
IUPAC Name2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
SMILESClc1ccc(OCCCCSc2ncccn2)cc1Cl
InChIInChI=1S/C14H14Cl2N2OS/c15-12-5-4-11(10-13(12)16)19-8-1-2-9-20-14-17-6-3-7-18-14/h3-7,10H,1-2,8-9H2
InChIKeyNWAFPTXYMYZFJQ-UHFFFAOYSA-N
XLogP4.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine?
The IUPAC name of 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine (CID 16614050) is 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine?
The canonical SMILES for 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine is Clc1ccc(OCCCCSc2ncccn2)cc1Cl.
What is the InChIKey of 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine?
The InChIKey is NWAFPTXYMYZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS/c15-12-5-4-11(10-13(12)16)19-8-1-2-9-20-14-17-6-3-7-18-14/h3-7,10H,1-2,8-9H2.
What are the key properties of 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine?
2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine has a molecular weight of 329.25 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine is sourced from PubChem (CID 16614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).