(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan

C12H22OS — CID 102333847

IUPAC(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan
SMILESCCCCCC1SCC[C@H]2OCC[C@H]12
InChIInChI=1S/C12H22OS/c1-2-3-4-5-12-10-6-8-13-11(10)7-9-14-12/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1
InChIKeyIWJPZKMFBSUUAB-WIKAKEFZSA-N
MW214.37 g/mol
LogP3.48
Rot. Bonds4

About (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan

(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan (PubChem CID 102333847) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan.

Molecular Properties

Compound Name(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan
PubChem CID102333847
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan
SMILESCCCCCC1SCC[C@H]2OCC[C@H]12
InChIInChI=1S/C12H22OS/c1-2-3-4-5-12-10-6-8-13-11(10)7-9-14-12/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1
InChIKeyIWJPZKMFBSUUAB-WIKAKEFZSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 168986267
2-nonylthietane
CID 21487379
ethanol;2-pentadecyloxetane
CID 68938646
(2R)-2-pentyloxirane
CID 11147691
(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane
CID 76968751
2-tetradecyloxolane
CID 10683364
2-hexyl-4-methyl-1,3-thiazinane
CID 66232199
2-pentyloxolane-3-carboxylic acid
CID 79368786
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
(2S)-2-pentadecyloxirane
CID 10706151

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan?
The IUPAC name of (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan (CID 102333847) is (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan.
What is the SMILES notation for (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan?
The canonical SMILES for (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan is CCCCCC1SCC[C@H]2OCC[C@H]12.
What is the InChIKey of (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan?
The InChIKey is IWJPZKMFBSUUAB-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-12-10-6-8-13-11(10)7-9-14-12/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1.
What are the key properties of (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan?
(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan has a molecular weight of 214.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan is sourced from PubChem (CID 102333847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).