(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol

C12H20OS2 — CID 10467009

IUPAC(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
SMILESC=CC[C@@H]1C[C@H](O)C[C@]2(CCCCS2)S1
InChIInChI=1S/C12H20OS2/c1-2-5-11-8-10(13)9-12(15-11)6-3-4-7-14-12/h2,10-11,13H,1,3-9H2/t10-,11+,12-/m0/s1
InChIKeyNMIBJMUKRPIEOE-TUAOUCFPSA-N
MW244.42 g/mol
LogP3.43
Rot. Bonds2

About (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol

(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol (PubChem CID 10467009) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
PubChem CID10467009
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
SMILESC=CC[C@@H]1C[C@H](O)C[C@]2(CCCCS2)S1
InChIInChI=1S/C12H20OS2/c1-2-5-11-8-10(13)9-12(15-11)6-3-4-7-14-12/h2,10-11,13H,1,3-9H2/t10-,11+,12-/m0/s1
InChIKeyNMIBJMUKRPIEOE-TUAOUCFPSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
2-(2-Pent-4-enyl-1,3-dithian-2-yl)ethanol
CID 139252756
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
5-(2-But-3-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 10901377
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
5-(2-Pent-4-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 11737426
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
4-(2-But-3-enyl-1,3-dithian-2-yl)butan-1-ol
CID 121013061
(2S,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
CID 10243572
(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol
CID 53310930

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol (CID 10467009) is (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol is C=CC[C@@H]1C[C@H](O)C[C@]2(CCCCS2)S1.
What is the InChIKey of (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol?
The InChIKey is NMIBJMUKRPIEOE-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H20OS2/c1-2-5-11-8-10(13)9-12(15-11)6-3-4-7-14-12/h2,10-11,13H,1,3-9H2/t10-,11+,12-/m0/s1.
What are the key properties of (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol?
(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol has a molecular weight of 244.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 10467009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).