(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene

C11H18OS — CID 155247251

IUPAC(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene
SMILESCC(C)C1C=CCCO[C@]12SC2C
InChIInChI=1S/C11H18OS/c1-8(2)10-6-4-5-7-12-11(10)9(3)13-11/h4,6,8-10H,5,7H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyVIRCMFOUIRYKAZ-VQXHTEKXSA-N
MW198.33 g/mol
LogP3.07
Rot. Bonds1

About (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene

(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene (PubChem CID 155247251) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene.

Molecular Properties

Compound Name(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene
PubChem CID155247251
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene
SMILESCC(C)C1C=CCCO[C@]12SC2C
InChIInChI=1S/C11H18OS/c1-8(2)10-6-4-5-7-12-11(10)9(3)13-11/h4,6,8-10H,5,7H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyVIRCMFOUIRYKAZ-VQXHTEKXSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene?
The IUPAC name of (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene (CID 155247251) is (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene.
What is the SMILES notation for (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene?
The canonical SMILES for (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene is CC(C)C1C=CCCO[C@]12SC2C.
What is the InChIKey of (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene?
The InChIKey is VIRCMFOUIRYKAZ-VQXHTEKXSA-N. The full InChI is InChI=1S/C11H18OS/c1-8(2)10-6-4-5-7-12-11(10)9(3)13-11/h4,6,8-10H,5,7H2,1-3H3/t9?,10?,11-/m1/s1.
What are the key properties of (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene?
(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene has a molecular weight of 198.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene is sourced from PubChem (CID 155247251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).