1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol

C13H18OS — CID 126486622

IUPAC1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol
SMILESC=C(c1ccccc1)C(C)(C)OC(C)S
InChIInChI=1S/C13H18OS/c1-10(12-8-6-5-7-9-12)13(3,4)14-11(2)15/h5-9,11,15H,1H2,2-4H3
InChIKeyQIDVFOHOJVGIPC-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol

1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol (PubChem CID 126486622) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol.

Molecular Properties

Compound Name1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol
PubChem CID126486622
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol
SMILESC=C(c1ccccc1)C(C)(C)OC(C)S
InChIInChI=1S/C13H18OS/c1-10(12-8-6-5-7-9-12)13(3,4)14-11(2)15/h5-9,11,15H,1H2,2-4H3
InChIKeyQIDVFOHOJVGIPC-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-tert-butylperoxy-3-methylbut-1-en-2-yl)benzene
CID 154273047
S-(2-methyl-3-phenylbut-3-en-2-yl)thiohydroxylamine
CID 174893542
2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane
CID 154321847
1-(3-methoxy-3-methylbut-1-en-2-yl)-3-methylbenzene
CID 143192963
4-phenylpenta-1,4-dien-2-ylbenzene
CID 102571838
(1R)-1-phenyl-N-(1-phenylethenyl)ethanamine
CID 89302645
1-phenylethenyl-tri(propan-2-yl)silane
CID 102241725
1-(2,2-dimethyl-3-phenylbut-3-enyl)-2-methylbenzene
CID 144803038
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane
CID 171625530
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol?
The IUPAC name of 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol (CID 126486622) is 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol.
What is the SMILES notation for 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol?
The canonical SMILES for 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol is C=C(c1ccccc1)C(C)(C)OC(C)S.
What is the InChIKey of 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol?
The InChIKey is QIDVFOHOJVGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(12-8-6-5-7-9-12)13(3,4)14-11(2)15/h5-9,11,15H,1H2,2-4H3.
What are the key properties of 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol?
1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol has a molecular weight of 222.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenylbut-3-en-2-yl)oxyethanethiol is sourced from PubChem (CID 126486622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).