(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol

C12H17NOS — CID 58752433

IUPAC(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol
SMILESCN(C)C[C@@H]1CSc2ccccc2[C@@H]1O
InChIInChI=1S/C12H17NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9,12,14H,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyWQOAORMVKQRROL-BXKDBHETSA-N
MW223.34 g/mol
LogP2.00
Rot. Bonds2

About (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol

(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 58752433) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID58752433
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol
SMILESCN(C)C[C@@H]1CSc2ccccc2[C@@H]1O
InChIInChI=1S/C12H17NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9,12,14H,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyWQOAORMVKQRROL-BXKDBHETSA-N
XLogP2.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70291111
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CID 16639714
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol
CID 15689057
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methyloxan-4-amine
CID 79320051
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]-N,N-diethylacetamide
CID 79315662
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CID 79220802
1-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416309
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
CID 79220946

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol (CID 58752433) is (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol is CN(C)C[C@@H]1CSc2ccccc2[C@@H]1O.
What is the InChIKey of (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is WQOAORMVKQRROL-BXKDBHETSA-N. The full InChI is InChI=1S/C12H17NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9,12,14H,7-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol?
(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 223.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 58752433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).