1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol

C31H63FOS2 — CID 19710824

IUPAC1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CSC(C)CC(F)CCCCCC
InChIInChI=1S/C31H63FOS2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-34-27-31(33)28-35-29(3)26-30(32)24-22-9-7-5-2/h29-31,33H,4-28H2,1-3H3
InChIKeyYPXNSDKJWHBBAB-UHFFFAOYSA-N
MW534.98 g/mol
LogP11.16
Rot. Bonds29

About 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol

1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol (PubChem CID 19710824) has the molecular formula C31H63FOS2 and a molecular weight of 534.98 g/mol. Its IUPAC name is 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol
PubChem CID19710824
Molecular FormulaC31H63FOS2
Molecular Weight534.98 g/mol
Exact Mass534.43
IUPAC Name1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CSC(C)CC(F)CCCCCC
InChIInChI=1S/C31H63FOS2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-34-27-31(33)28-35-29(3)26-30(32)24-22-9-7-5-2/h29-31,33H,4-28H2,1-3H3
InChIKeyYPXNSDKJWHBBAB-UHFFFAOYSA-N
XLogP11.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol (CID 19710824) is 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol is CCCCCCCCCCCCCCCCCCSCC(O)CSC(C)CC(F)CCCCCC.
What is the InChIKey of 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol?
The InChIKey is YPXNSDKJWHBBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63FOS2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-34-27-31(33)28-35-29(3)26-30(32)24-22-9-7-5-2/h29-31,33H,4-28H2,1-3H3.
What are the key properties of 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol?
1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol has a molecular weight of 534.98 g/mol, XLogP of 11.16, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol is sourced from PubChem (CID 19710824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).