6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H18ClNOS2 — CID 115896272

IUPAC6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CNC1CCSc2ccc(Cl)cc21)S(C)=O
InChIInChI=1S/C13H18ClNOS2/c1-9(18(2)16)8-15-12-5-6-17-13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyBIRVOELQYZDDCW-UHFFFAOYSA-N
MW303.88 g/mol
LogP3.23
Rot. Bonds4

About 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115896272) has the molecular formula C13H18ClNOS2 and a molecular weight of 303.88 g/mol. Its IUPAC name is 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115896272
Molecular FormulaC13H18ClNOS2
Molecular Weight303.88 g/mol
Exact Mass303.05
IUPAC Name6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CNC1CCSc2ccc(Cl)cc21)S(C)=O
InChIInChI=1S/C13H18ClNOS2/c1-9(18(2)16)8-15-12-5-6-17-13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyBIRVOELQYZDDCW-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methylbutan-1-ol
CID 66091972
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
1-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-ethylpentan-2-ol
CID 103783037
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43771391
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896118
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 115896272) is 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is CC(CNC1CCSc2ccc(Cl)cc21)S(C)=O.
What is the InChIKey of 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BIRVOELQYZDDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS2/c1-9(18(2)16)8-15-12-5-6-17-13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3.
What are the key properties of 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 303.88 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115896272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).