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

C17H31NOS — CID 143954876

IUPAC(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
SMILESC/C=C\C(=C/CSCC1CCCCC1)C(O)C(C)CN
InChIInChI=1S/C17H31NOS/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3/b7-3-,16-10+
InChIKeyGPJAEKVTVHSJET-AZVQNHGXSA-N
MW297.51 g/mol
LogP3.76
Rot. Bonds8

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

(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol (PubChem CID 143954876) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol.

Molecular Properties

Compound Name(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
PubChem CID143954876
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
SMILESC/C=C\C(=C/CSCC1CCCCC1)C(O)C(C)CN
InChIInChI=1S/C17H31NOS/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3/b7-3-,16-10+
InChIKeyGPJAEKVTVHSJET-AZVQNHGXSA-N
XLogP3.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.76
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'}

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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
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
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

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol?
The IUPAC name of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol (CID 143954876) is (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol.
What is the SMILES notation for (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol?
The canonical SMILES for (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol is 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?
The InChIKey is GPJAEKVTVHSJET-AZVQNHGXSA-N. The full InChI is InChI=1S/C17H31NOS/c1-3-7-16(17(19)14(2)12-18)10-11-20-13-15-8-5-4-6-9-15/h3,7,10,14-15,17,19H,4-6,8-9,11-13,18H2,1-2H3/b7-3-,16-10+.
What are the key properties of (Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol?
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol has a molecular weight of 297.51 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 143954876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).