1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol

C18H28OS — CID 163241299

IUPAC1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol
SMILESC/C=C(\C)c1cccc(/C(C)=C/OCC(C)C)c1.CS
InChIInChI=1S/C17H24O.CH4S/c1-6-14(4)16-8-7-9-17(10-16)15(5)12-18-11-13(2)3;1-2/h6-10,12-13H,11H2,1-5H3;2H,1H3/b14-6+,15-12+;
InChIKeyXHAJHARLPRSQIV-PUILVDFSSA-N
MW292.49 g/mol
LogP5.69
Rot. Bonds5

About 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol

1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol (PubChem CID 163241299) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol
PubChem CID163241299
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol
SMILESC/C=C(\C)c1cccc(/C(C)=C/OCC(C)C)c1.CS
InChIInChI=1S/C17H24O.CH4S/c1-6-14(4)16-8-7-9-17(10-16)15(5)12-18-11-13(2)3;1-2/h6-10,12-13H,11H2,1-5H3;2H,1H3/b14-6+,15-12+;
InChIKeyXHAJHARLPRSQIV-PUILVDFSSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-propoxyethoxy)prop-1-en-2-yl]benzene
CID 163402503
1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane
CID 156647431
1,3-bis[(E)-but-2-en-2-yl]benzene;1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 163241318
1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]prop-1-en-2-yl]-3-[(Z)-1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]prop-1-en-2-yl]benzene
CID 175729187
1,3-bis[(E)-1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]benzene;ethane
CID 156647415
1-[(E)-1-butoxyprop-1-en-2-yl]-3-[(E)-1-[2-(2-propan-2-yloxyethoxy)ethoxy]prop-1-en-2-yl]benzene
CID 163241352
1-[1-(4-methoxybutoxy)prop-1-en-2-yl]-3-(1-propoxyprop-1-en-2-yl)benzene
CID 163402470
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
methyl (2R)-2-[3-[(E)-but-2-en-2-yl]phenyl]propanoate
CID 125466881
1-[(E)-1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[3-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]benzene
CID 155649037
1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene
CID 157293565

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol (CID 163241299) is 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol is C/C=C(\C)c1cccc(/C(C)=C/OCC(C)C)c1.CS.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol?
The InChIKey is XHAJHARLPRSQIV-PUILVDFSSA-N. The full InChI is InChI=1S/C17H24O.CH4S/c1-6-14(4)16-8-7-9-17(10-16)15(5)12-18-11-13(2)3;1-2/h6-10,12-13H,11H2,1-5H3;2H,1H3/b14-6+,15-12+;.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol?
1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol has a molecular weight of 292.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-methylpropoxy)prop-1-en-2-yl]benzene;methanethiol is sourced from PubChem (CID 163241299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).