2-hexylsulfanylpyrimidine

C10H16N2S — CID 54116822

IUPAC2-hexylsulfanylpyrimidine
SMILESCCCCCCSc1ncccn1
InChIInChI=1S/C10H16N2S/c1-2-3-4-5-9-13-10-11-7-6-8-12-10/h6-8H,2-5,9H2,1H3
InChIKeyNKXCMHWRROACNJ-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.15
Rot. Bonds6

About 2-hexylsulfanylpyrimidine

2-hexylsulfanylpyrimidine (PubChem CID 54116822) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-hexylsulfanylpyrimidine.

Molecular Properties

Compound Name2-hexylsulfanylpyrimidine
PubChem CID54116822
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-hexylsulfanylpyrimidine
SMILESCCCCCCSc1ncccn1
InChIInChI=1S/C10H16N2S/c1-2-3-4-5-9-13-10-11-7-6-8-12-10/h6-8H,2-5,9H2,1H3
InChIKeyNKXCMHWRROACNJ-UHFFFAOYSA-N
XLogP3.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.15
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-hexylsulfanylpyrimidine?
The IUPAC name of 2-hexylsulfanylpyrimidine (CID 54116822) is 2-hexylsulfanylpyrimidine.
What is the SMILES notation for 2-hexylsulfanylpyrimidine?
The canonical SMILES for 2-hexylsulfanylpyrimidine is CCCCCCSc1ncccn1.
What is the InChIKey of 2-hexylsulfanylpyrimidine?
The InChIKey is NKXCMHWRROACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-2-3-4-5-9-13-10-11-7-6-8-12-10/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-hexylsulfanylpyrimidine?
2-hexylsulfanylpyrimidine has a molecular weight of 196.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanylpyrimidine is sourced from PubChem (CID 54116822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).