3,3-dipentylthietane 1,1-dioxide

C13H26O2S — CID 67570441

IUPAC3,3-dipentylthietane 1,1-dioxide
SMILESCCCCCC1(CCCCC)CS(=O)(=O)C1
InChIInChI=1S/C13H26O2S/c1-3-5-7-9-13(10-8-6-4-2)11-16(14,15)12-13/h3-12H2,1-2H3
InChIKeyGEQTYAVBBXLUCB-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.56
Rot. Bonds8

About 3,3-dipentylthietane 1,1-dioxide

3,3-dipentylthietane 1,1-dioxide (PubChem CID 67570441) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3,3-dipentylthietane 1,1-dioxide.

Molecular Properties

Compound Name3,3-dipentylthietane 1,1-dioxide
PubChem CID67570441
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3,3-dipentylthietane 1,1-dioxide
SMILESCCCCCC1(CCCCC)CS(=O)(=O)C1
InChIInChI=1S/C13H26O2S/c1-3-5-7-9-13(10-8-6-4-2)11-16(14,15)12-13/h3-12H2,1-2H3
InChIKeyGEQTYAVBBXLUCB-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.56
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

1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
ethane;1-ethyl-1-hexylcyclopropane
CID 143025428
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
3-decyl-3-ethylazetidine
CID 79451957
(1-pentylcyclopentyl)methanamine
CID 62725889
1-hexyl-1,2,2-trimethylcyclopropane
CID 123520586
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373

Frequently Asked Questions

What is the IUPAC name of 3,3-dipentylthietane 1,1-dioxide?
The IUPAC name of 3,3-dipentylthietane 1,1-dioxide (CID 67570441) is 3,3-dipentylthietane 1,1-dioxide.
What is the SMILES notation for 3,3-dipentylthietane 1,1-dioxide?
The canonical SMILES for 3,3-dipentylthietane 1,1-dioxide is CCCCCC1(CCCCC)CS(=O)(=O)C1.
What is the InChIKey of 3,3-dipentylthietane 1,1-dioxide?
The InChIKey is GEQTYAVBBXLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-3-5-7-9-13(10-8-6-4-2)11-16(14,15)12-13/h3-12H2,1-2H3.
What are the key properties of 3,3-dipentylthietane 1,1-dioxide?
3,3-dipentylthietane 1,1-dioxide has a molecular weight of 246.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dipentylthietane 1,1-dioxide is sourced from PubChem (CID 67570441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).