tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol

C27H48O2S — CID 155703031

IUPACtert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol
SMILESCC(=O)OC(C)(C)C.CC(C)(C)S.CCCCC1(CCC)Cc2ccccc2C1C
InChIInChI=1S/C17H26.C6H12O2.C4H10S/c1-4-6-12-17(11-5-2)13-15-9-7-8-10-16(15)14(17)3;1-5(7)8-6(2,3)4;1-4(2,3)5/h7-10,14H,4-6,11-13H2,1-3H3;1-4H3;5H,1-3H3
InChIKeyDJFOATCYGICTNG-UHFFFAOYSA-N
MW436.75 g/mol
LogP8.39
Rot. Bonds5

About tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol

tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol (PubChem CID 155703031) has the molecular formula C27H48O2S and a molecular weight of 436.75 g/mol. Its IUPAC name is tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol.

Molecular Properties

Compound Nametert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol
PubChem CID155703031
Molecular FormulaC27H48O2S
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Nametert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol
SMILESCC(=O)OC(C)(C)C.CC(C)(C)S.CCCCC1(CCC)Cc2ccccc2C1C
InChIInChI=1S/C17H26.C6H12O2.C4H10S/c1-4-6-12-17(11-5-2)13-15-9-7-8-10-16(15)14(17)3;1-5(7)8-6(2,3)4;1-4(2,3)5/h7-10,14H,4-6,11-13H2,1-3H3;1-4H3;5H,1-3H3
InChIKeyDJFOATCYGICTNG-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethyl-1-methyl-2-propyl-1,3-dihydroindene;methane
CID 155690390
2,2-dipropyl-1,3-dihydroinden-1-amine
CID 156711835
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
CID 139524326
[2-(3H-inden-1-yl)-2-propyl-1,3-dihydroinden-1-yl] acetate
CID 20693124
(2-butyl-1,3-dihydroinden-2-yl) 2-methylprop-2-enoate
CID 89397821
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
CID 139524093
ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68669208
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol?
The IUPAC name of tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol (CID 155703031) is tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol.
What is the SMILES notation for tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol?
The canonical SMILES for tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol is CC(=O)OC(C)(C)C.CC(C)(C)S.CCCCC1(CCC)Cc2ccccc2C1C.
What is the InChIKey of tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol?
The InChIKey is DJFOATCYGICTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26.C6H12O2.C4H10S/c1-4-6-12-17(11-5-2)13-15-9-7-8-10-16(15)14(17)3;1-5(7)8-6(2,3)4;1-4(2,3)5/h7-10,14H,4-6,11-13H2,1-3H3;1-4H3;5H,1-3H3.
What are the key properties of tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol?
tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol has a molecular weight of 436.75 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol is sourced from PubChem (CID 155703031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).