2-hexylthiolane 1,1-dioxide

C10H20O2S — CID 543858

IUPAC2-hexylthiolane 1,1-dioxide
SMILESCCCCCCC1CCCS1(=O)=O
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-7-10-8-6-9-13(10,11)12/h10H,2-9H2,1H3
InChIKeyBGXNMDZZMVYSKN-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.53
Rot. Bonds5

About 2-hexylthiolane 1,1-dioxide

2-hexylthiolane 1,1-dioxide (PubChem CID 543858) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-hexylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-hexylthiolane 1,1-dioxide
PubChem CID543858
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-hexylthiolane 1,1-dioxide
SMILESCCCCCCC1CCCS1(=O)=O
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-7-10-8-6-9-13(10,11)12/h10H,2-9H2,1H3
InChIKeyBGXNMDZZMVYSKN-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.53
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

Di-n-octyl Sulfone
CID 3798558
Thiophene, tetrahydro-3-(octylsulfinyl)-, 1,1-dioxide
CID 3713404
Dihexyl sulfone
CID 536518
1-(Methylsulfonyl)dodecane
CID 11043113
Decane, 1,10-bis(ethylsulfinyl)-
CID 206608
1-Methylsulfonyldecane
CID 345622
1-Ethylsulfonyldodecane
CID 458306
2-Ethyltetrahydrothiophene 1,1-dioxide
CID 544727
Octane, 1-(methylsulfonyl)-
CID 4601925
1-(Decane-1-sulfonyl)decane
CID 19089489
1-Heptylsulfonylheptane
CID 297915
(2R,5R)-2,5-dimethylthiolane 1,1-dioxide
CID 12385612

Frequently Asked Questions

What is the IUPAC name of 2-hexylthiolane 1,1-dioxide?
The IUPAC name of 2-hexylthiolane 1,1-dioxide (CID 543858) is 2-hexylthiolane 1,1-dioxide.
What is the SMILES notation for 2-hexylthiolane 1,1-dioxide?
The canonical SMILES for 2-hexylthiolane 1,1-dioxide is CCCCCCC1CCCS1(=O)=O.
What is the InChIKey of 2-hexylthiolane 1,1-dioxide?
The InChIKey is BGXNMDZZMVYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-2-3-4-5-7-10-8-6-9-13(10,11)12/h10H,2-9H2,1H3.
What are the key properties of 2-hexylthiolane 1,1-dioxide?
2-hexylthiolane 1,1-dioxide has a molecular weight of 204.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylthiolane 1,1-dioxide is sourced from PubChem (CID 543858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).