3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol

C12H15F2NOS — CID 113463339

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCSc2ccccc21
InChIInChI=1S/C12H15F2NOS/c13-12(14,8-16)7-15-10-5-6-17-11-4-2-1-3-9(10)11/h1-4,10,15-16H,5-8H2
InChIKeyYNANSRKIBOUTMW-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.44
Rot. Bonds4

About 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol

3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol (PubChem CID 113463339) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol
PubChem CID113463339
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCSc2ccccc21
InChIInChI=1S/C12H15F2NOS/c13-12(14,8-16)7-15-10-5-6-17-11-4-2-1-3-9(10)11/h1-4,10,15-16H,5-8H2
InChIKeyYNANSRKIBOUTMW-UHFFFAOYSA-N
XLogP2.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
CID 61317675
2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
CID 99853780
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
[2-(3,4-dihydro-2H-thiochromen-4-ylamino)cyclopentyl]methanol
CID 113262116
N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63462609
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43107429
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]hexan-1-ol
CID 103787361

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol (CID 113463339) is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol is OCC(F)(F)CNC1CCSc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol?
The InChIKey is YNANSRKIBOUTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c13-12(14,8-16)7-15-10-5-6-17-11-4-2-1-3-9(10)11/h1-4,10,15-16H,5-8H2.
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol?
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol has a molecular weight of 259.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113463339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).