2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol

C12H16OS — CID 116866512

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
SMILESCC(C)(CS)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H16OS/c1-12(2,8-14)10-3-4-11-9(7-10)5-6-13-11/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyWMYCHBUAQVMPID-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.83
Rot. Bonds2

About 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol

2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol (PubChem CID 116866512) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
PubChem CID116866512
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
SMILESCC(C)(CS)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H16OS/c1-12(2,8-14)10-3-4-11-9(7-10)5-6-13-11/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyWMYCHBUAQVMPID-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine
CID 22592399
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol
CID 115224523
5-(4-chloro-2-methylbutan-2-yl)-2,3-dihydro-1-benzofuran
CID 79837255
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]-2-methylpropane-1,2-diamine
CID 115136364
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830115
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
3-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutan-1-ol
CID 79838589
1-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylethanamine
CID 104542207
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-2-amine
CID 170188643
2-(2,3-dihydro-1-benzofuran-6-yl)-2-methylpropan-1-amine
CID 105426380
N'-[2-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropyl]-N-methylmethanediamine
CID 115227515

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol (CID 116866512) is 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol is CC(C)(CS)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol?
The InChIKey is WMYCHBUAQVMPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,8-14)10-3-4-11-9(7-10)5-6-13-11/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol?
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol has a molecular weight of 208.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol is sourced from PubChem (CID 116866512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).