1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol

C12H18O2S — CID 142446449

IUPAC1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol
SMILESC=Cc1ccc(SO)cc1.CC(C)(C)O
InChIInChI=1S/C8H8OS.C4H10O/c1-2-7-3-5-8(10-9)6-4-7;1-4(2,3)5/h2-6,9H,1H2;5H,1-3H3
InChIKeyUNTFDWUFPOUURP-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.67
Rot. Bonds2

About 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol

1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol (PubChem CID 142446449) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol.

Molecular Properties

Compound Name1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol
PubChem CID142446449
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol
SMILESC=Cc1ccc(SO)cc1.CC(C)(C)O
InChIInChI=1S/C8H8OS.C4H10O/c1-2-7-3-5-8(10-9)6-4-7;1-4(2,3)5/h2-6,9H,1H2;5H,1-3H3
InChIKeyUNTFDWUFPOUURP-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butyldisulfanyl)-4-ethenylbenzene
CID 118023174
1-tert-butyl-4-ethenylbenzene
CID 15627
1-ethenyl-4-(trioxidanylsulfanyl)benzene
CID 89373833
1-ethenyl-4-[(4-ethenylphenyl)trisulfanyl]benzene
CID 141234913
1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002
S-(4-ethenylphenyl) 2-methylpropanethioate
CID 139751959
(4-ethenylphenyl) carbamodithioate
CID 87497849
1-(2-chloropropan-2-yl)-4-ethenylbenzene
CID 19761581
1-(1,1-difluoroethyl)-4-ethenylbenzene
CID 59554717
ethane;N-(4-ethenylphenyl)sulfanyl-1,1,1-trifluoromethanesulfonamide
CID 144815079
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
1-(3,4-dimethylpent-1-en-3-yl)-4-ethenylbenzene
CID 144582721

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol?
The IUPAC name of 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol (CID 142446449) is 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol.
What is the SMILES notation for 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol?
The canonical SMILES for 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol is C=Cc1ccc(SO)cc1.CC(C)(C)O.
What is the InChIKey of 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol?
The InChIKey is UNTFDWUFPOUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.C4H10O/c1-2-7-3-5-8(10-9)6-4-7;1-4(2,3)5/h2-6,9H,1H2;5H,1-3H3.
What are the key properties of 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol?
1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol has a molecular weight of 226.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-hydroxysulfanylbenzene;2-methylpropan-2-ol is sourced from PubChem (CID 142446449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).