(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione

C14H22S — CID 54519666

IUPAC(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione
SMILESC=C1C[C@@]2(C(=S)CC(C)C2C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H22S/c1-8-6-13(15)14(11(8)4)7-9(2)10(3)12(14)5/h8,10-12H,2,6-7H2,1,3-5H3/t8?,10-,11?,12-,14-/m0/s1
InChIKeyYOWOVPYGTSSFJW-VXGCKCKHSA-N
MW222.40 g/mol
LogP4.25
Rot. Bonds

About (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione

(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione (PubChem CID 54519666) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione.

Molecular Properties

Compound Name(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione
PubChem CID54519666
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione
SMILESC=C1C[C@@]2(C(=S)CC(C)C2C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H22S/c1-8-6-13(15)14(11(8)4)7-9(2)10(3)12(14)5/h8,10-12H,2,6-7H2,1,3-5H3/t8?,10-,11?,12-,14-/m0/s1
InChIKeyYOWOVPYGTSSFJW-VXGCKCKHSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione?
The IUPAC name of (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione (CID 54519666) is (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione.
What is the SMILES notation for (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione?
The canonical SMILES for (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione is C=C1C[C@@]2(C(=S)CC(C)C2C)[C@@H](C)[C@H]1C.
What is the InChIKey of (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione?
The InChIKey is YOWOVPYGTSSFJW-VXGCKCKHSA-N. The full InChI is InChI=1S/C14H22S/c1-8-6-13(15)14(11(8)4)7-9(2)10(3)12(14)5/h8,10-12H,2,6-7H2,1,3-5H3/t8?,10-,11?,12-,14-/m0/s1.
What are the key properties of (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione?
(5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione has a molecular weight of 222.40 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S)-1,2,8,9-tetramethyl-7-methylidenespiro[4.4]nonane-4-thione is sourced from PubChem (CID 54519666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).