2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine

C18H30N2S2 — CID 59545840

IUPAC2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(CCSCCCCC2CCC(C)CC2)n1
InChIInChI=1S/C18H30N2S2/c1-15-6-8-16(9-7-15)5-3-4-13-22-14-11-17-19-12-10-18(20-17)21-2/h10,12,15-16H,3-9,11,13-14H2,1-2H3
InChIKeyCGGHGHWLLITVLD-UHFFFAOYSA-N
MW338.59 g/mol
LogP5.47
Rot. Bonds9

About 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine

2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine (PubChem CID 59545840) has the molecular formula C18H30N2S2 and a molecular weight of 338.59 g/mol. Its IUPAC name is 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine
PubChem CID59545840
Molecular FormulaC18H30N2S2
Molecular Weight338.59 g/mol
Exact Mass338.19
IUPAC Name2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(CCSCCCCC2CCC(C)CC2)n1
InChIInChI=1S/C18H30N2S2/c1-15-6-8-16(9-7-15)5-3-4-13-22-14-11-17-19-12-10-18(20-17)21-2/h10,12,15-16H,3-9,11,13-14H2,1-2H3
InChIKeyCGGHGHWLLITVLD-UHFFFAOYSA-N
XLogP5.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.59
LogP ≤ 55.47
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-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine?
The IUPAC name of 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine (CID 59545840) is 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine.
What is the SMILES notation for 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine?
The canonical SMILES for 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine is CSc1ccnc(CCSCCCCC2CCC(C)CC2)n1.
What is the InChIKey of 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine?
The InChIKey is CGGHGHWLLITVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S2/c1-15-6-8-16(9-7-15)5-3-4-13-22-14-11-17-19-12-10-18(20-17)21-2/h10,12,15-16H,3-9,11,13-14H2,1-2H3.
What are the key properties of 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine?
2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine has a molecular weight of 338.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylcyclohexyl)butylsulfanyl]ethyl]-4-methylsulfanylpyrimidine is sourced from PubChem (CID 59545840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).