(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol

C11H11ClO2S — CID 116986482

IUPAC(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol
SMILESSCc1c2c(c(Cl)c3c1OCC3)OCC2
InChIInChI=1S/C11H11ClO2S/c12-9-7-2-4-13-10(7)8(5-15)6-1-3-14-11(6)9/h15H,1-5H2
InChIKeyWYUMLBFBLSZWKN-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.64
Rot. Bonds1

About (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol

(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol (PubChem CID 116986482) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol.

Molecular Properties

Compound Name(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol
PubChem CID116986482
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Name(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol
SMILESSCc1c2c(c(Cl)c3c1OCC3)OCC2
InChIInChI=1S/C11H11ClO2S/c12-9-7-2-4-13-10(7)8(5-15)6-1-3-14-11(6)9/h15H,1-5H2
InChIKeyWYUMLBFBLSZWKN-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanamine
CID 115010668
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine
CID 115010670
1-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)-N-methylmethanamine
CID 115010145
3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 115010184
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
CID 117424996
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopentan-1-amine
CID 117448866
(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 117305849
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclohexan-1-amine
CID 117474079
8-(2-hydroxyethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 117317683
(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanesulfonyl chloride
CID 117469726
2-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine
CID 115010665
3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propanamide
CID 19611694

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol?
The IUPAC name of (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol (CID 116986482) is (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol.
What is the SMILES notation for (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol?
The canonical SMILES for (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol is SCc1c2c(c(Cl)c3c1OCC3)OCC2.
What is the InChIKey of (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol?
The InChIKey is WYUMLBFBLSZWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c12-9-7-2-4-13-10(7)8(5-15)6-1-3-14-11(6)9/h15H,1-5H2.
What are the key properties of (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol?
(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol has a molecular weight of 242.73 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol is sourced from PubChem (CID 116986482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).