2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol

C12H18N2OS — CID 116942431

IUPAC2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
SMILESNC(CO)C(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2OS/c13-10(7-15)12(14)9-3-4-11-8(6-9)2-1-5-16-11/h3-4,6,10,12,15H,1-2,5,7,13-14H2
InChIKeySYIFSXDDTXYDDB-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.04
Rot. Bonds3

About 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol

2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol (PubChem CID 116942431) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol.

Molecular Properties

Compound Name2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
PubChem CID116942431
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
SMILESNC(CO)C(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2OS/c13-10(7-15)12(14)9-3-4-11-8(6-9)2-1-5-16-11/h3-4,6,10,12,15H,1-2,5,7,13-14H2
InChIKeySYIFSXDDTXYDDB-UHFFFAOYSA-N
XLogP1.04
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
[1-[amino(3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropyl]methanol
CID 116943281
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
CID 116862954
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
2,3-diamino-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 116942432

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol?
The IUPAC name of 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol (CID 116942431) is 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol.
What is the SMILES notation for 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol?
The canonical SMILES for 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol is NC(CO)C(N)c1ccc2c(c1)CCCS2.
What is the InChIKey of 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol?
The InChIKey is SYIFSXDDTXYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c13-10(7-15)12(14)9-3-4-11-8(6-9)2-1-5-16-11/h3-4,6,10,12,15H,1-2,5,7,13-14H2.
What are the key properties of 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol?
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol has a molecular weight of 238.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol is sourced from PubChem (CID 116942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).