tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium

C13H20NOS+ — CID 158139472

IUPACtert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium
SMILESC[C@H]1c2ccccc2CN1[S+](O)C(C)(C)C
InChIInChI=1S/C13H20NOS/c1-10-12-8-6-5-7-11(12)9-14(10)16(15)13(2,3)4/h5-8,10,15H,9H2,1-4H3/q+1/t10-,16?/m0/s1
InChIKeyVVFHXXKEHUUBIS-VQVVDHBBSA-N
MW238.38 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium

tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium (PubChem CID 158139472) has the molecular formula C13H20NOS+ and a molecular weight of 238.38 g/mol. Its IUPAC name is tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium.

Molecular Properties

Compound Nametert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium
PubChem CID158139472
Molecular FormulaC13H20NOS+
Molecular Weight238.38 g/mol
Exact Mass238.13
IUPAC Nametert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium
SMILESC[C@H]1c2ccccc2CN1[S+](O)C(C)(C)C
InChIInChI=1S/C13H20NOS/c1-10-12-8-6-5-7-11(12)9-14(10)16(15)13(2,3)4/h5-8,10,15H,9H2,1-4H3/q+1/t10-,16?/m0/s1
InChIKeyVVFHXXKEHUUBIS-VQVVDHBBSA-N
XLogP3.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
2-cyclopropyl-1-methyl-1,3-dihydroisoindole
CID 12953710
ethane;1-methyl-1,3-dihydroisoindole-2-carbonitrile
CID 156894592
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
1-methyl-1,3-dihydroisoindole-2-carboximidamide
CID 175465604
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
CID 146435754
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 91043961
12-ethyl-9,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 54209390
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518

Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium?
The IUPAC name of tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium (CID 158139472) is tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium.
What is the SMILES notation for tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium?
The canonical SMILES for tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium is C[C@H]1c2ccccc2CN1[S+](O)C(C)(C)C.
What is the InChIKey of tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium?
The InChIKey is VVFHXXKEHUUBIS-VQVVDHBBSA-N. The full InChI is InChI=1S/C13H20NOS/c1-10-12-8-6-5-7-11(12)9-14(10)16(15)13(2,3)4/h5-8,10,15H,9H2,1-4H3/q+1/t10-,16?/m0/s1.
What are the key properties of tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium?
tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium has a molecular weight of 238.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-hydroxy-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]sulfanium is sourced from PubChem (CID 158139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).