4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol

C14H12F18OS — CID 88807960

IUPAC4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
SMILESOCCCCSC(F)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/C14H12F18OS/c15-6(34-4-2-1-3-33)5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h6,33H,1-5H2
InChIKeyFZMQZZGCRKQERR-UHFFFAOYSA-N
MW570.28 g/mol
LogP7.19
Rot. Bonds13

About 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol

4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol (PubChem CID 88807960) has the molecular formula C14H12F18OS and a molecular weight of 570.28 g/mol. Its IUPAC name is 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
PubChem CID88807960
Molecular FormulaC14H12F18OS
Molecular Weight570.28 g/mol
Exact Mass570.03
IUPAC Name4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
SMILESOCCCCSC(F)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/C14H12F18OS/c15-6(34-4-2-1-3-33)5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h6,33H,1-5H2
InChIKeyFZMQZZGCRKQERR-UHFFFAOYSA-N
XLogP7.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.28
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?
The IUPAC name of 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol (CID 88807960) is 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol.
What is the SMILES notation for 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?
The canonical SMILES for 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol is OCCCCSC(F)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 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?
The InChIKey is FZMQZZGCRKQERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F18OS/c15-6(34-4-2-1-3-33)5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h6,33H,1-5H2.
What are the key properties of 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?
4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol has a molecular weight of 570.28 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol is sourced from PubChem (CID 88807960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).