14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol

C14H24BrF5S — CID 87371241

IUPAC14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol
SMILESFC(F)(F)C(F)(F)CCC(S)CCCCCCCCCBr
InChIInChI=1S/C14H24BrF5S/c15-11-7-5-3-1-2-4-6-8-12(21)9-10-13(16,17)14(18,19)20/h12,21H,1-11H2
InChIKeyIESXENOIMZQFIE-UHFFFAOYSA-N
MW399.31 g/mol
LogP6.78
Rot. Bonds12

About 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol

14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol (PubChem CID 87371241) has the molecular formula C14H24BrF5S and a molecular weight of 399.31 g/mol. Its IUPAC name is 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol.

Molecular Properties

Compound Name14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol
PubChem CID87371241
Molecular FormulaC14H24BrF5S
Molecular Weight399.31 g/mol
Exact Mass398.07
IUPAC Name14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol
SMILESFC(F)(F)C(F)(F)CCC(S)CCCCCCCCCBr
InChIInChI=1S/C14H24BrF5S/c15-11-7-5-3-1-2-4-6-8-12(21)9-10-13(16,17)14(18,19)20/h12,21H,1-11H2
InChIKeyIESXENOIMZQFIE-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
CID 130221393
6-(3,3,4,4,4-pentafluorobutyl)dodecane
CID 126695237
14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
CID 59389719
6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
CID 167145010
1,1,15-tribromopentadecane
CID 118275782
1,1,13-tribromotridecane
CID 118276299
10-chloro-5-(10-chloro-1,1,1,2,2-pentafluorodecan-5-yl)sulfanyl-1,1,1,2,2-pentafluorodecane
CID 141373597
1,8,9,18-tetrabromooctadecane
CID 54213265
1-bromo-10-fluorononacosane
CID 150013801
1,40-dibromotetracontane
CID 11614635
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335602
17-bromo-1,1,1,7,7-pentafluoroheptadecane
CID 20549339

Frequently Asked Questions

What is the IUPAC name of 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol?
The IUPAC name of 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol (CID 87371241) is 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol.
What is the SMILES notation for 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol?
The canonical SMILES for 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol is FC(F)(F)C(F)(F)CCC(S)CCCCCCCCCBr.
What is the InChIKey of 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol?
The InChIKey is IESXENOIMZQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF5S/c15-11-7-5-3-1-2-4-6-8-12(21)9-10-13(16,17)14(18,19)20/h12,21H,1-11H2.
What are the key properties of 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol?
14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol has a molecular weight of 399.31 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol is sourced from PubChem (CID 87371241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).