(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol

C10H13NOS — CID 59518007

IUPAC(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
SMILESSCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C10H13NOS/c13-7-11-6-8-1-2-10-9(5-8)3-4-12-10/h1-2,5,11,13H,3-4,6-7H2
InChIKeyBNIJNTVQPBLKTI-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.60
Rot. Bonds3

About (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol

(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol (PubChem CID 59518007) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol.

Molecular Properties

Compound Name(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
PubChem CID59518007
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
SMILESSCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C10H13NOS/c13-7-11-6-8-1-2-10-9(5-8)3-4-12-10/h1-2,5,11,13H,3-4,6-7H2
InChIKeyBNIJNTVQPBLKTI-UHFFFAOYSA-N
XLogP1.60
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-N,N-dimethylaniline
CID 43804179
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
CID 113245808
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351788
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)hexan-1-amine
CID 43804174
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 43804102
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]pentan-3-ol
CID 62060184
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol?
The IUPAC name of (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol (CID 59518007) is (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol.
What is the SMILES notation for (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol?
The canonical SMILES for (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol is SCNCc1ccc2c(c1)CCO2.
What is the InChIKey of (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol?
The InChIKey is BNIJNTVQPBLKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c13-7-11-6-8-1-2-10-9(5-8)3-4-12-10/h1-2,5,11,13H,3-4,6-7H2.
What are the key properties of (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol?
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol has a molecular weight of 195.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol is sourced from PubChem (CID 59518007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).