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

C19H28OS — CID 101156728

IUPAC5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
SMILESCCCCC1CSC2(O1)C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C19H28OS/c1-6-7-10-14-13-21-19(20-14)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
InChIKeyUGURDOKYQHOXNT-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.27
Rot. Bonds3

About 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]

5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] (PubChem CID 101156728) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene].

Molecular Properties

Compound Name5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
PubChem CID101156728
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
SMILESCCCCC1CSC2(O1)C(C)(C)c1ccccc1C2(C)C
InChIInChI=1S/C19H28OS/c1-6-7-10-14-13-21-19(20-14)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
InChIKeyUGURDOKYQHOXNT-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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The IUPAC name of 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] (CID 101156728) is 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene].
What is the SMILES notation for 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The canonical SMILES for 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] is CCCCC1CSC2(O1)C(C)(C)c1ccccc1C2(C)C.
What is the InChIKey of 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
The InChIKey is UGURDOKYQHOXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-6-7-10-14-13-21-19(20-14)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 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]?
5-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 5-butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene] is sourced from PubChem (CID 101156728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).