(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol

C17H29NO2S — CID 143954773

IUPAC(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
SMILESC=C/C(O)=C\C(=C/CSCC1CCCCC1)C(O)CCN
InChIInChI=1S/C17H29NO2S/c1-2-16(19)12-15(17(20)8-10-18)9-11-21-13-14-6-4-3-5-7-14/h2,9,12,14,17,19-20H,1,3-8,10-11,13,18H2/b15-9+,16-12+
InChIKeyRPEZOFPSMDLABJ-WFWBVLJZSA-N
MW311.49 g/mol
LogP3.56
Rot. Bonds9

About (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol

(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol (PubChem CID 143954773) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol.

Molecular Properties

Compound Name(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
PubChem CID143954773
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
SMILESC=C/C(O)=C\C(=C/CSCC1CCCCC1)C(O)CCN
InChIInChI=1S/C17H29NO2S/c1-2-16(19)12-15(17(20)8-10-18)9-11-21-13-14-6-4-3-5-7-14/h2,9,12,14,17,19-20H,1,3-8,10-11,13,18H2/b15-9+,16-12+
InChIKeyRPEZOFPSMDLABJ-WFWBVLJZSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 90922029
4-(7-Aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138724411
1-[[3-(3-Amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
CID 143954779
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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol?
The IUPAC name of (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol (CID 143954773) is (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol.
What is the SMILES notation for (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol?
The canonical SMILES for (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol is C=C/C(O)=C\C(=C/CSCC1CCCCC1)C(O)CCN.
What is the InChIKey of (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol?
The InChIKey is RPEZOFPSMDLABJ-WFWBVLJZSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-2-16(19)12-15(17(20)8-10-18)9-11-21-13-14-6-4-3-5-7-14/h2,9,12,14,17,19-20H,1,3-8,10-11,13,18H2/b15-9+,16-12+.
What are the key properties of (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol?
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol has a molecular weight of 311.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol is sourced from PubChem (CID 143954773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).