1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane

C17H32OS — CID 145157784

IUPAC1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane
SMILESC=C(C)/C=C\C(=C)OCCCCCCCCCC.S
InChIInChI=1S/C17H30O.H2S/c1-5-6-7-8-9-10-11-12-15-18-17(4)14-13-16(2)3;/h13-14H,2,4-12,15H2,1,3H3;1H2/b14-13-;
InChIKeyCAUCBERLGLXFRK-HPWRNOGASA-N
MW284.51 g/mol
LogP5.90
Rot. Bonds12

About 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane

1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane (PubChem CID 145157784) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane.

Molecular Properties

Compound Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane
PubChem CID145157784
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane
SMILESC=C(C)/C=C\C(=C)OCCCCCCCCCC.S
InChIInChI=1S/C17H30O.H2S/c1-5-6-7-8-9-10-11-12-15-18-17(4)14-13-16(2)3;/h13-14H,2,4-12,15H2,1,3H3;1H2/b14-13-;
InChIKeyCAUCBERLGLXFRK-HPWRNOGASA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane?
The IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane (CID 145157784) is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane.
What is the SMILES notation for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane?
The canonical SMILES for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane is C=C(C)/C=C\C(=C)OCCCCCCCCCC.S.
What is the InChIKey of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane?
The InChIKey is CAUCBERLGLXFRK-HPWRNOGASA-N. The full InChI is InChI=1S/C17H30O.H2S/c1-5-6-7-8-9-10-11-12-15-18-17(4)14-13-16(2)3;/h13-14H,2,4-12,15H2,1,3H3;1H2/b14-13-;.
What are the key properties of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane?
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane has a molecular weight of 284.51 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane is sourced from PubChem (CID 145157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).