3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane

C19H34FNOS — CID 143954799

IUPAC3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
SMILESCC.NCCC(O)C1=CC(SCC2CCCCC2)CCC(F)=C1
InChIInChI=1S/C17H28FNOS.C2H6/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)21-12-13-4-2-1-3-5-13;1-2/h10-11,13,16-17,20H,1-9,12,19H2;1-2H3
InChIKeyIDSZWKHKNHEYEO-UHFFFAOYSA-N
MW343.55 g/mol
LogP4.98
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane

3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane (PubChem CID 143954799) has the molecular formula C19H34FNOS and a molecular weight of 343.55 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
PubChem CID143954799
Molecular FormulaC19H34FNOS
Molecular Weight343.55 g/mol
Exact Mass343.23
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
SMILESCC.NCCC(O)C1=CC(SCC2CCCCC2)CCC(F)=C1
InChIInChI=1S/C17H28FNOS.C2H6/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)21-12-13-4-2-1-3-5-13;1-2/h10-11,13,16-17,20H,1-9,12,19H2;1-2H3
InChIKeyIDSZWKHKNHEYEO-UHFFFAOYSA-N
XLogP4.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane with MolForge

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Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
CID 143954770
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
3-Amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
CID 90772643
1-Amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
CID 90825005
3-Amino-1-(3-butylsulfanylcyclohepta-1,3,6-trien-1-yl)propan-1-ol;butane
CID 143954749
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
(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
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane (CID 143954799) is 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane is CC.NCCC(O)C1=CC(SCC2CCCCC2)CCC(F)=C1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane?
The InChIKey is IDSZWKHKNHEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNOS.C2H6/c18-15-6-7-16(11-14(10-15)17(20)8-9-19)21-12-13-4-2-1-3-5-13;1-2/h10-11,13,16-17,20H,1-9,12,19H2;1-2H3.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane?
3-amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane has a molecular weight of 343.55 g/mol, XLogP of 4.98, 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-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane is sourced from PubChem (CID 143954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).