1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol

C10H4F18S — CID 18698899

IUPAC1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol
SMILESFC(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F18S/c11-2(29)1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,29H,1H2
InChIKeySIJDKGGFCMGLNR-UHFFFAOYSA-N
MW498.17 g/mol
LogP6.61
Rot. Bonds8

About 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol

1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol (PubChem CID 18698899) has the molecular formula C10H4F18S and a molecular weight of 498.17 g/mol. Its IUPAC name is 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol.

Molecular Properties

Compound Name1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol
PubChem CID18698899
Molecular FormulaC10H4F18S
Molecular Weight498.17 g/mol
Exact Mass497.97
IUPAC Name1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol
SMILESFC(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F18S/c11-2(29)1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,29H,1H2
InChIKeySIJDKGGFCMGLNR-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol?
The IUPAC name of 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol (CID 18698899) is 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol.
What is the SMILES notation for 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol?
The canonical SMILES for 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol is FC(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol?
The InChIKey is SIJDKGGFCMGLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F18S/c11-2(29)1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,29H,1H2.
What are the key properties of 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol?
1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol has a molecular weight of 498.17 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecane-1-thiol is sourced from PubChem (CID 18698899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).