2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol

C12H16S — CID 163562027

IUPAC2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
SMILESCC(C)(CS)c1ccc2c(c1)CC2
InChIInChI=1S/C12H16S/c1-12(2,8-13)11-6-5-9-3-4-10(9)7-11/h5-7,13H,3-4,8H2,1-2H3
InChIKeyFSAKYJNGVIIYGQ-UHFFFAOYSA-N
MW192.33 g/mol
LogP2.99
Rot. Bonds2

About 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol (PubChem CID 163562027) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
PubChem CID163562027
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
SMILESCC(C)(CS)c1ccc2c(c1)CC2
InChIInChI=1S/C12H16S/c1-12(2,8-13)11-6-5-9-3-4-10(9)7-11/h5-7,13H,3-4,8H2,1-2H3
InChIKeyFSAKYJNGVIIYGQ-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 145163348
2-methyl-2-naphthalen-2-ylpropane-1-thiol
CID 116866528
2-methyl-2-(6-methylnaphthalen-2-yl)propane-1-thiol
CID 116866524
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409
N'-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196158
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 3052971

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol?
The IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol (CID 163562027) is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol?
The canonical SMILES for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol is CC(C)(CS)c1ccc2c(c1)CC2.
What is the InChIKey of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol?
The InChIKey is FSAKYJNGVIIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-12(2,8-13)11-6-5-9-3-4-10(9)7-11/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol?
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol has a molecular weight of 192.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 163562027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).