3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol

C15H21NOS — CID 79955993

IUPAC3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)C1Cc2ccccc2N1
InChIInChI=1S/C15H21NOS/c1-14(2)7-8-18-10-15(14,17)13-9-11-5-3-4-6-12(11)16-13/h3-6,13,16-17H,7-10H2,1-2H3
InChIKeyMTRWNRJLAFEDDO-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.92
Rot. Bonds1

About 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol

3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol (PubChem CID 79955993) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol
PubChem CID79955993
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)C1Cc2ccccc2N1
InChIInChI=1S/C15H21NOS/c1-14(2)7-8-18-10-15(14,17)13-9-11-5-3-4-6-12(11)16-13/h3-6,13,16-17H,7-10H2,1-2H3
InChIKeyMTRWNRJLAFEDDO-UHFFFAOYSA-N
XLogP2.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfanyl-2-[5-fluoro-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]propan-2-ol
CID 71163259
2-[5-amino-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]-1-ethylsulfanylpropan-2-ol
CID 88984552
(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride
CID 139038828
2-(2,3-dihydro-1H-indol-2-yl)-6,6,6-trifluorohexan-2-ol
CID 116536013
2-(4-fluoro-2,3-dihydro-1H-indol-2-yl)propan-2-ol
CID 117198627
2-(5-fluoro-2,3-dihydro-1H-indol-2-yl)propan-2-ol
CID 117201067
1-(2,3-dihydro-1H-indol-2-yl)cyclohexan-1-ol
CID 4669869
2-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-2-ol
CID 12193996
Spiro[1,2-dihydroindole-3,4'-thiane]
CID 67174962
1-(2,3-dihydro-1H-indol-3-yl)-2-methylpropan-2-ol
CID 117119063
1-(1-methylspiro[2H-indole-3,4'-thiolane]-2'-yl)ethenol
CID 143815376
2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol
CID 11186163

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol (CID 79955993) is 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)C1Cc2ccccc2N1.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol?
The InChIKey is MTRWNRJLAFEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-14(2)7-8-18-10-15(14,17)13-9-11-5-3-4-6-12(11)16-13/h3-6,13,16-17H,7-10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol?
3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol has a molecular weight of 263.41 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-2-yl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).