N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

C14H21NO2S2 — CID 115889817

IUPACN-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCS(=O)(=O)CC(C)NC1CCSc2ccccc21
InChIInChI=1S/C14H21NO2S2/c1-3-19(16,17)10-11(2)15-13-8-9-18-14-7-5-4-6-12(13)14/h4-7,11,13,15H,3,8-10H2,1-2H3
InChIKeyFGYXXKXOMZWREW-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.64
Rot. Bonds5

About N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115889817) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115889817
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCS(=O)(=O)CC(C)NC1CCSc2ccccc21
InChIInChI=1S/C14H21NO2S2/c1-3-19(16,17)10-11(2)15-13-8-9-18-14-7-5-4-6-12(13)14/h4-7,11,13,15H,3,8-10H2,1-2H3
InChIKeyFGYXXKXOMZWREW-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740209
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
N-(1-cyclohexylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63476797
N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103777436
N-(1-phenylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 79008955
2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476759
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740196
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 115889817) is N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is CCS(=O)(=O)CC(C)NC1CCSc2ccccc21.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FGYXXKXOMZWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-3-19(16,17)10-11(2)15-13-8-9-18-14-7-5-4-6-12(13)14/h4-7,11,13,15H,3,8-10H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 299.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115889817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).