2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol

C13H20N2OS — CID 115120610

IUPAC2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
SMILESNC(CO)CNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H20N2OS/c14-12(9-16)8-15-7-10-3-4-13-11(6-10)2-1-5-17-13/h3-4,6,12,15-16H,1-2,5,7-9,14H2
InChIKeySDVDOYSUZWBBKZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.13
Rot. Bonds5

About 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol

2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol (PubChem CID 115120610) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
PubChem CID115120610
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
SMILESNC(CO)CNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H20N2OS/c14-12(9-16)8-15-7-10-3-4-13-11(6-10)2-1-5-17-13/h3-4,6,12,15-16H,1-2,5,7-9,14H2
InChIKeySDVDOYSUZWBBKZ-UHFFFAOYSA-N
XLogP1.13
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115120551
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N-[2-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)-2-oxoethyl]benzamide
CID 110794991

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol?
The IUPAC name of 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol (CID 115120610) is 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol.
What is the SMILES notation for 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol?
The canonical SMILES for 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol is NC(CO)CNCc1ccc2c(c1)CCCS2.
What is the InChIKey of 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol?
The InChIKey is SDVDOYSUZWBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c14-12(9-16)8-15-7-10-3-4-13-11(6-10)2-1-5-17-13/h3-4,6,12,15-16H,1-2,5,7-9,14H2.
What are the key properties of 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol?
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol has a molecular weight of 252.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol is sourced from PubChem (CID 115120610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).