3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide

C12H26N2O2S — CID 117016617

IUPAC3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCCCCCN1C(C)(C)CNCCCS1(=O)=O
InChIInChI=1S/C12H26N2O2S/c1-4-5-6-9-14-12(2,3)11-13-8-7-10-17(14,15)16/h13H,4-11H2,1-3H3
InChIKeyNQHGTLNSNARTFR-UHFFFAOYSA-N
MW262.42 g/mol
LogP1.58
Rot. Bonds4

About 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide

3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide (PubChem CID 117016617) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
PubChem CID117016617
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCCCCCN1C(C)(C)CNCCCS1(=O)=O
InChIInChI=1S/C12H26N2O2S/c1-4-5-6-9-14-12(2,3)11-13-8-7-10-17(14,15)16/h13H,4-11H2,1-3H3
InChIKeyNQHGTLNSNARTFR-UHFFFAOYSA-N
XLogP1.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015233
3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016778
1-(3-methylpiperidin-3-yl)heptan-1-one
CID 116569464
6-decyl-6,9-diazaspiro[4.5]decane
CID 64844428
2-cyclopentyl-3,3-dimethyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016611
2-propyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015208
N-hexyl-3-methylpiperidine-3-carboxamide
CID 63130071
3-pentyl-3-(3-piperidin-1-ylprop-2-enyl)piperidine
CID 173241057
3-decyl-3-ethylazetidine
CID 79451957
2-hexyl-1,2-dimethylpiperazine
CID 145382864
1-decyl-2,2,5,5-tetramethylpiperazine
CID 64839334
3,6-diethyl-3-hexyl-6-pentylazepane
CID 59903813

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide?
The IUPAC name of 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide (CID 117016617) is 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide?
The canonical SMILES for 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide is CCCCCN1C(C)(C)CNCCCS1(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide?
The InChIKey is NQHGTLNSNARTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-5-6-9-14-12(2,3)11-13-8-7-10-17(14,15)16/h13H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide?
3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide has a molecular weight of 262.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 117016617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).