(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

C11H16O2S — CID 163654734

IUPAC(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESC[C@]1(S)CC2CC1CC21COC(=O)C1
InChIInChI=1S/C11H16O2S/c1-10(14)3-8-2-7(10)4-11(8)5-9(12)13-6-11/h7-8,14H,2-6H2,1H3/t7?,8?,10-,11?/m0/s1
InChIKeyIPFGMGUNEPZSBW-JRASRSEESA-N
MW212.31 g/mol
LogP2.04
Rot. Bonds

About (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (PubChem CID 163654734) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
PubChem CID163654734
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESC[C@]1(S)CC2CC1CC21COC(=O)C1
InChIInChI=1S/C11H16O2S/c1-10(14)3-8-2-7(10)4-11(8)5-9(12)13-6-11/h7-8,14H,2-6H2,1H3/t7?,8?,10-,11?/m0/s1
InChIKeyIPFGMGUNEPZSBW-JRASRSEESA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.04
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

CID 163530000
CID 163530000
5-iodospiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 146617215
(6S)-6-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 59229021
(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 22709217
(2'-oxospiro[bicyclo[2.2.2]octane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 147617954
6-propoxyspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 71150844
3,3,12,12-tetramethyl-1,5,10,14-tetraoxacyclooctadecane-6,9,15,18-tetrone
CID 604363
(1S,6R,10R)-10-hydroxy-9,9-dimethyl-3-oxatricyclo[6.2.1.01,6]undecan-4-one
CID 102328679
9'-ethylspiro[oxolane-4,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 138520001
3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
CID 70605767
6,6-dimethyl-1,4-dioxepan-2-one
CID 10219498

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The IUPAC name of (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (CID 163654734) is (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.
What is the SMILES notation for (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The canonical SMILES for (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is C[C@]1(S)CC2CC1CC21COC(=O)C1.
What is the InChIKey of (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The InChIKey is IPFGMGUNEPZSBW-JRASRSEESA-N. The full InChI is InChI=1S/C11H16O2S/c1-10(14)3-8-2-7(10)4-11(8)5-9(12)13-6-11/h7-8,14H,2-6H2,1H3/t7?,8?,10-,11?/m0/s1.
What are the key properties of (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one has a molecular weight of 212.31 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is sourced from PubChem (CID 163654734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).