(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol

C17H31NO2S — CID 143954807

IUPAC(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
SMILESC/C=C\C(=C/C(C)S(=O)CC1CCCCC1)C(O)CCN
InChIInChI=1S/C17H31NO2S/c1-3-7-16(17(19)10-11-18)12-14(2)21(20)13-15-8-5-4-6-9-15/h3,7,12,14-15,17,19H,4-6,8-11,13,18H2,1-2H3/b7-3-,16-12+
InChIKeyZZKHBBJGXXPOFE-NSHFJDASSA-N
MW313.51 g/mol
LogP2.92
Rot. Bonds8

About (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol

(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol (PubChem CID 143954807) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol.

Molecular Properties

Compound Name(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
PubChem CID143954807
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
SMILESC/C=C\C(=C/C(C)S(=O)CC1CCCCC1)C(O)CCN
InChIInChI=1S/C17H31NO2S/c1-3-7-16(17(19)10-11-18)12-14(2)21(20)13-15-8-5-4-6-9-15/h3,7,12,14-15,17,19H,4-6,8-11,13,18H2,1-2H3/b7-3-,16-12+
InChIKeyZZKHBBJGXXPOFE-NSHFJDASSA-N
XLogP2.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
CID 143954770
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
[5-(3-Amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
CID 90763194
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
1-Amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
CID 90941396
5-(3-Amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
CID 91056700
3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
1-[[5-(3-Amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
CID 91191935
3-Amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91358613
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol?
The IUPAC name of (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol (CID 143954807) is (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol.
What is the SMILES notation for (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol?
The canonical SMILES for (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol is C/C=C\C(=C/C(C)S(=O)CC1CCCCC1)C(O)CCN.
What is the InChIKey of (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol?
The InChIKey is ZZKHBBJGXXPOFE-NSHFJDASSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-7-16(17(19)10-11-18)12-14(2)21(20)13-15-8-5-4-6-9-15/h3,7,12,14-15,17,19H,4-6,8-11,13,18H2,1-2H3/b7-3-,16-12+.
What are the key properties of (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol?
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol has a molecular weight of 313.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol is sourced from PubChem (CID 143954807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).