4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine

C10H10F5NS — CID 172706269

IUPAC4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine
SMILESNCCCCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5NS/c11-5-6(12)8(14)10(9(15)7(5)13)17-4-2-1-3-16/h1-4,16H2
InChIKeyDQBCYJVLIWCACB-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.21
Rot. Bonds5

About 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine

4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine (PubChem CID 172706269) has the molecular formula C10H10F5NS and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine
PubChem CID172706269
Molecular FormulaC10H10F5NS
Molecular Weight271.25 g/mol
Exact Mass271.05
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine
SMILESNCCCCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5NS/c11-5-6(12)8(14)10(9(15)7(5)13)17-4-2-1-3-16/h1-4,16H2
InChIKeyDQBCYJVLIWCACB-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine (CID 172706269) is 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine is NCCCCSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine?
The InChIKey is DQBCYJVLIWCACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NS/c11-5-6(12)8(14)10(9(15)7(5)13)17-4-2-1-3-16/h1-4,16H2.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine?
4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine has a molecular weight of 271.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 172706269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).