4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]

C19H28OS — CID 101156730

IUPAC4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
SMILESCCCCC1COC2(S1)C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C19H28OS/c1-6-7-10-14-13-20-19(21-14)17(2,3)15-11-8-9-12-16(15)18(19,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3
InChIKeyKJMKNFDKBSBLMZ-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.27
Rot. Bonds3

About 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]

4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] (PubChem CID 101156730) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene].

Molecular Properties

Compound Name4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
PubChem CID101156730
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
SMILESCCCCC1COC2(S1)C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C19H28OS/c1-6-7-10-14-13-20-19(21-14)17(2,3)15-11-8-9-12-16(15)18(19,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3
InChIKeyKJMKNFDKBSBLMZ-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] with MolForge

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Related Compounds

5-(4,5-Difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane
CID 134456977
(4S)-4-ethenyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 11277350
(1'R,2S,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]
CID 101258232
(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]
CID 101258235
(2'S)-2'-(phenylsulfanylmethyl)spiro[1,3-dihydroindene-2,4'-oxolane]
CID 166445821
1',1',3',3'-Tetramethyl-4-phenylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156724
1',1',3',3',5-Pentamethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156727
5-Butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156728
1',1',3',3',4-Pentamethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156729
9-(Methoxymethyl)-9-(methylsulfanylmethyl)fluorene
CID 86045628
9-(Ethylsulfanylmethyl)-9-(methoxymethyl)fluorene
CID 86045629
9-(Methoxymethyl)-9-(propylsulfanylmethyl)fluorene
CID 86045630

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The IUPAC name of 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] (CID 101156730) is 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene].
What is the SMILES notation for 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The canonical SMILES for 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] is CCCCC1COC2(S1)C(C)(C)c1ccccc1C2(C)C.
What is the InChIKey of 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The InChIKey is KJMKNFDKBSBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-6-7-10-14-13-20-19(21-14)17(2,3)15-11-8-9-12-16(15)18(19,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3.
What are the key properties of 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] has a molecular weight of 304.50 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] is sourced from PubChem (CID 101156730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).