6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

C13H18ClNO2S2 — CID 64629732

IUPAC6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CS(C)(=O)=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClNO2S2/c1-9(8-19(2,16)17)15-12-5-6-18-13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyHGIQUQHQSARYDX-UHFFFAOYSA-N
MW319.88 g/mol
LogP2.90
Rot. Bonds4

About 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 64629732) has the molecular formula C13H18ClNO2S2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID64629732
Molecular FormulaC13H18ClNO2S2
Molecular Weight319.88 g/mol
Exact Mass319.05
IUPAC Name6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CS(C)(=O)=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClNO2S2/c1-9(8-19(2,16)17)15-12-5-6-18-13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyHGIQUQHQSARYDX-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
6-chloro-N-(6,6,6-trifluorohexan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 116534400
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-(1-imidazol-1-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43791978
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,4-dimethylpentanamide
CID 43792172
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160681
(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
CID 32511223
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 64629732) is 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is CC(CS(C)(=O)=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HGIQUQHQSARYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S2/c1-9(8-19(2,16)17)15-12-5-6-18-13-4-3-10(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-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 319.88 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 64629732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).