(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]

C17H21NOS2 — CID 100941251

IUPAC(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]
SMILESCC1(C)N=C(Cc2ccccc2)S[C@]12O[C@@H]1CCC[C@H]1S2
InChIInChI=1S/C17H21NOS2/c1-16(2)17(19-13-9-6-10-14(13)20-17)21-15(18-16)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyAZNBLEBFDYWHMD-CPUCHLNUSA-N
MW319.49 g/mol
LogP4.49
Rot. Bonds2

About (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]

(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] (PubChem CID 100941251) has the molecular formula C17H21NOS2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole].

Molecular Properties

Compound Name(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]
PubChem CID100941251
Molecular FormulaC17H21NOS2
Molecular Weight319.49 g/mol
Exact Mass319.11
IUPAC Name(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]
SMILESCC1(C)N=C(Cc2ccccc2)S[C@]12O[C@@H]1CCC[C@H]1S2
InChIInChI=1S/C17H21NOS2/c1-16(2)17(19-13-9-6-10-14(13)20-17)21-15(18-16)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyAZNBLEBFDYWHMD-CPUCHLNUSA-N
XLogP4.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] with MolForge

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Related Compounds

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CID 40617846
2-benzyl-1-methylthiolan-1-ium
CID 160751915
3-benzyl-3-methyloxiran-2-amine
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CID 102007921
6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
CID 123570440
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265684
cyclopentyl-methyl-diphenylsilane
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(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
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CID 132558806

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]?
The IUPAC name of (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] (CID 100941251) is (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole].
What is the SMILES notation for (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]?
The canonical SMILES for (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] is CC1(C)N=C(Cc2ccccc2)S[C@]12O[C@@H]1CCC[C@H]1S2.
What is the InChIKey of (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]?
The InChIKey is AZNBLEBFDYWHMD-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H21NOS2/c1-16(2)17(19-13-9-6-10-14(13)20-17)21-15(18-16)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14-,17+/m1/s1.
What are the key properties of (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole]?
(3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] has a molecular weight of 319.49 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,6'aR)-2-benzyl-4,4-dimethylspiro[1,3-thiazole-5,2'-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxathiole] is sourced from PubChem (CID 100941251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).