5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol

C16H27NO4S — CID 91056700

IUPAC5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
SMILESNCCC(O)C1=CC(S(=O)(=O)CC2CCCCC2)=CC(O)C1
InChIInChI=1S/C16H27NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h9-10,12,14,16,18-19H,1-8,11,17H2
InChIKeyCOZXRJMXOWWXCO-UHFFFAOYSA-N
MW329.46 g/mol
LogP1.27
Rot. Bonds6

About 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol

5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol (PubChem CID 91056700) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
PubChem CID91056700
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
SMILESNCCC(O)C1=CC(S(=O)(=O)CC2CCCCC2)=CC(O)C1
InChIInChI=1S/C16H27NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h9-10,12,14,16,18-19H,1-8,11,17H2
InChIKeyCOZXRJMXOWWXCO-UHFFFAOYSA-N
XLogP1.27
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
CID 143954770
[5-(3-Amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
CID 90763194
1-[[5-(3-Amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
CID 91191935
(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
(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 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol (CID 91056700) is 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol is NCCC(O)C1=CC(S(=O)(=O)CC2CCCCC2)=CC(O)C1.
What is the InChIKey of 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is COZXRJMXOWWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h9-10,12,14,16,18-19H,1-8,11,17H2.
What are the key properties of 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol?
5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 329.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 91056700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).