6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine

C13H19NOS — CID 61286886

IUPAC6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)CCS2=O
InChIInChI=1S/C13H19NOS/c1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-16(12)15/h4-5,8,11H,6-7,14H2,1-3H3
InChIKeyNMJQOQDXRVDCRT-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.50
Rot. Bonds

About 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine

6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61286886) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61286886
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)CCS2=O
InChIInChI=1S/C13H19NOS/c1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-16(12)15/h4-5,8,11H,6-7,14H2,1-3H3
InChIKeyNMJQOQDXRVDCRT-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dihydro-2H-1-benzothiopyran-4-yl)ammonium chloride
CID 85920
3,4-dihydro-2H-thiochromen-4-amine
CID 85921
3,4-dihydro-2H-thiochromen-4-amine 1,1-dioxide hydrochloride
CID 16276612
6-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
CID 43155198
(3,4-dihydro-2H-1-benzothiopyran-6-yl)methanamine hydrochloride
CID 165606227
8-(aminomethyl)-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1-dione hydrochloride
CID 165801933
Thiochroman-4-yl-ammonium chloride
CID 43829208
4-Aminothiochroman 1,1-dioxide hydrochloride
CID 13922316
8-(trifluoromethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 15029302
4-Amino-6-fluorothiochromane 1,1-dioxide
CID 43121173
3,4-dihydro-2H-thiochromen-8-ylmethanamine
CID 53864493
1-(3,4-dihydro-2H-1-benzothiopyran-6-yl)methanamine
CID 54426142

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (CID 61286886) is 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is CC(C)(C)c1ccc2c(c1)C(N)CCS2=O.
What is the InChIKey of 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NMJQOQDXRVDCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-16(12)15/h4-5,8,11H,6-7,14H2,1-3H3.
What are the key properties of 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 237.37 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61286886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).