(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne

C20H35NOS — CID 143954875

IUPAC(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
SMILESC#CC.C/C=C\C(=C/CSCC1CCCCC1)C(O)C(C)CN
InChIInChI=1S/C17H31NOS.C3H4/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15;1-3-2/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3;1H,2H3/b7-3-,16-10+;
InChIKeyOCWSCHBMIFWPNB-HCIOMAHVSA-N
MW337.57 g/mol
LogP4.40
Rot. Bonds8

About (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne

(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne (PubChem CID 143954875) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne.

Molecular Properties

Compound Name(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
PubChem CID143954875
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
SMILESC#CC.C/C=C\C(=C/CSCC1CCCCC1)C(O)C(C)CN
InChIInChI=1S/C17H31NOS.C3H4/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15;1-3-2/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3;1H,2H3/b7-3-,16-10+;
InChIKeyOCWSCHBMIFWPNB-HCIOMAHVSA-N
XLogP4.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
CID 143954835
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
CID 143954899
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114
[2-[(4-Hydroxy-3-propylcyclohexa-1,5-dien-1-yl)methylsulfanyl]cyclohexyl]azanium
CID 164064625

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne?
The IUPAC name of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne (CID 143954875) is (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne.
What is the SMILES notation for (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne?
The canonical SMILES for (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne is C#CC.C/C=C\C(=C/CSCC1CCCCC1)C(O)C(C)CN.
What is the InChIKey of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne?
The InChIKey is OCWSCHBMIFWPNB-HCIOMAHVSA-N. The full InChI is InChI=1S/C17H31NOS.C3H4/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15;1-3-2/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3;1H,2H3/b7-3-,16-10+;.
What are the key properties of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne?
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne has a molecular weight of 337.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne is sourced from PubChem (CID 143954875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).