2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine

C14H6ClF17N2S — CID 135005388

IUPAC2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccnc(Cl)n1
InChIInChI=1S/C14H6ClF17N2S/c15-6-33-3-1-5(34-6)35-4-2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1,3H,2,4H2
InChIKeyDDYUUFRYPPSLAQ-UHFFFAOYSA-N
MW592.70 g/mol
LogP7.62
Rot. Bonds10

About 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine

2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine (PubChem CID 135005388) has the molecular formula C14H6ClF17N2S and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine
PubChem CID135005388
Molecular FormulaC14H6ClF17N2S
Molecular Weight592.70 g/mol
Exact Mass591.97
IUPAC Name2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccnc(Cl)n1
InChIInChI=1S/C14H6ClF17N2S/c15-6-33-3-1-5(34-6)35-4-2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1,3H,2,4H2
InChIKeyDDYUUFRYPPSLAQ-UHFFFAOYSA-N
XLogP7.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-(methylthio)pyrimidine
CID 16427148
Pyrimidine, 2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78584
4-Methylthiopyrimidine
CID 5324771
4-(Ethylsulfanyl)pyrimidine
CID 45080484
2-(3,3-Difluoroprop-2-enylsulfanyl)pyrimidine
CID 11095352
2-(1-Chloro-2,2,2-trifluoroethyl)sulfanylpyrimidine
CID 119083855
4-Butylthiopyrimidine
CID 22924625
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)-1-methylpyrimidin-1-ium
CID 18339219
2,4-Bis[(4-bromo-3,4,4-trifluorobutyl)sulfanyl]pyrimidine
CID 21478868
4-(4,4-Difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine
CID 21478879
4-(4-Bromo-4,4-difluorobutyl)sulfanylpyrimidine
CID 21478888
2,4-Bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine
CID 21478894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine?
The IUPAC name of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine (CID 135005388) is 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine?
The InChIKey is DDYUUFRYPPSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF17N2S/c15-6-33-3-1-5(34-6)35-4-2-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1,3H,2,4H2.
What are the key properties of 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine?
2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine has a molecular weight of 592.70 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)pyrimidine is sourced from PubChem (CID 135005388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).