6-heptyloxane-2-thione

C12H22OS — CID 91750118

IUPAC6-heptyloxane-2-thione
SMILESCCCCCCCC1CCCC(=S)O1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(14)13-11/h11H,2-10H2,1H3
InChIKeyKFLLHCHPZXFRBY-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.24
Rot. Bonds6

About 6-heptyloxane-2-thione

6-heptyloxane-2-thione (PubChem CID 91750118) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 6-heptyloxane-2-thione.

Molecular Properties

Compound Name6-heptyloxane-2-thione
PubChem CID91750118
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name6-heptyloxane-2-thione
SMILESCCCCCCCC1CCCC(=S)O1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(14)13-11/h11H,2-10H2,1H3
InChIKeyKFLLHCHPZXFRBY-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-hexyloxepane-2-thione
CID 134893057
(5R)-5-hexyloxolane-2-thione
CID 11953374
6-icosyloxan-2-one
CID 100966702
8-octyloxocan-2-one
CID 90108064
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-octyloxolan-2-one
CID 16821
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
6-undecyloxane-2,3-dione
CID 90743171
2-tetradecyloxolane
CID 10683364
5-hexyl-1,3-oxathiolane-2-thione
CID 10081655
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690

Frequently Asked Questions

What is the IUPAC name of 6-heptyloxane-2-thione?
The IUPAC name of 6-heptyloxane-2-thione (CID 91750118) is 6-heptyloxane-2-thione.
What is the SMILES notation for 6-heptyloxane-2-thione?
The canonical SMILES for 6-heptyloxane-2-thione is CCCCCCCC1CCCC(=S)O1.
What is the InChIKey of 6-heptyloxane-2-thione?
The InChIKey is KFLLHCHPZXFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(14)13-11/h11H,2-10H2,1H3.
What are the key properties of 6-heptyloxane-2-thione?
6-heptyloxane-2-thione has a molecular weight of 214.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyloxane-2-thione is sourced from PubChem (CID 91750118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).