3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol

C17H26FNO2S — CID 143954770

IUPAC3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
SMILESNCCC(O)C1=CC(S(=O)CC2CCCCC2)=CC=C(F)C1
InChIInChI=1S/C17H26FNO2S/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)22(21)12-13-4-2-1-3-5-13/h6-7,11,13,17,20H,1-5,8-10,12,19H2
InChIKeyZDDCQOAXWUDHAO-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.09
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol

3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol (PubChem CID 143954770) has the molecular formula C17H26FNO2S and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
PubChem CID143954770
Molecular FormulaC17H26FNO2S
Molecular Weight327.47 g/mol
Exact Mass327.17
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
SMILESNCCC(O)C1=CC(S(=O)CC2CCCCC2)=CC=C(F)C1
InChIInChI=1S/C17H26FNO2S/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)22(21)12-13-4-2-1-3-5-13/h6-7,11,13,17,20H,1-5,8-10,12,19H2
InChIKeyZDDCQOAXWUDHAO-UHFFFAOYSA-N
XLogP3.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol with MolForge

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Related Compounds

3-Amino-1-[5-(cyclohexylmethylsulfanyl)-3-fluorocyclohexa-2,4-dien-1-yl]propan-1-ol
CID 143954874
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
[5-(3-Amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
CID 90763194
1-Amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
CID 90941396
5-(3-Amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
CID 91056700
1-[[5-(3-Amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
CID 91191935
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
CID 143954799
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
CID 143954825
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
CID 143954833
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
CID 143954807

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol (CID 143954770) is 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol is NCCC(O)C1=CC(S(=O)CC2CCCCC2)=CC=C(F)C1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol?
The InChIKey is ZDDCQOAXWUDHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2S/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)22(21)12-13-4-2-1-3-5-13/h6-7,11,13,17,20H,1-5,8-10,12,19H2.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol?
3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol has a molecular weight of 327.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol is sourced from PubChem (CID 143954770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).