1,2-di(propan-2-yl)benzene;1-sulfanylethanol

C14H24OS — CID 174932639

IUPAC1,2-di(propan-2-yl)benzene;1-sulfanylethanol
SMILESCC(C)c1ccccc1C(C)C.CC(O)S
InChIInChI=1S/C12H18.C2H6OS/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-2(3)4/h5-10H,1-4H3;2-4H,1H3
InChIKeyVUICRWLHIOPNHK-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.19
Rot. Bonds2

About 1,2-di(propan-2-yl)benzene;1-sulfanylethanol

1,2-di(propan-2-yl)benzene;1-sulfanylethanol (PubChem CID 174932639) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)benzene;1-sulfanylethanol.

Molecular Properties

Compound Name1,2-di(propan-2-yl)benzene;1-sulfanylethanol
PubChem CID174932639
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name1,2-di(propan-2-yl)benzene;1-sulfanylethanol
SMILESCC(C)c1ccccc1C(C)C.CC(O)S
InChIInChI=1S/C12H18.C2H6OS/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-2(3)4/h5-10H,1-4H3;2-4H,1H3
InChIKeyVUICRWLHIOPNHK-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
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

1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium
CID 57191458
2,2-dichloro-1-(2-propan-2-ylphenyl)ethanol
CID 164892155
(1S)-2-bromo-1-(2-propan-2-ylphenyl)ethanol
CID 141407511
1-(difluoromethyl)-2-propan-2-ylbenzene
CID 58978051
aziridine;1,2-di(propan-2-yl)benzene
CID 88841585
3-amino-1-(2-propan-2-ylphenyl)propan-1-ol
CID 82605381
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
2-tert-butylperoxy-2-methylpropane;1,2-di(propan-2-yl)benzene;hydrogen peroxide
CID 172680598
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
bis(2-propan-2-ylphenol);zirconium(2+);dichloride
CID 174391119
lithium;hydride;2-propan-2-ylphenol
CID 175276368

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)benzene;1-sulfanylethanol?
The IUPAC name of 1,2-di(propan-2-yl)benzene;1-sulfanylethanol (CID 174932639) is 1,2-di(propan-2-yl)benzene;1-sulfanylethanol.
What is the SMILES notation for 1,2-di(propan-2-yl)benzene;1-sulfanylethanol?
The canonical SMILES for 1,2-di(propan-2-yl)benzene;1-sulfanylethanol is CC(C)c1ccccc1C(C)C.CC(O)S.
What is the InChIKey of 1,2-di(propan-2-yl)benzene;1-sulfanylethanol?
The InChIKey is VUICRWLHIOPNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C2H6OS/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-2(3)4/h5-10H,1-4H3;2-4H,1H3.
What are the key properties of 1,2-di(propan-2-yl)benzene;1-sulfanylethanol?
1,2-di(propan-2-yl)benzene;1-sulfanylethanol has a molecular weight of 240.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)benzene;1-sulfanylethanol is sourced from PubChem (CID 174932639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).