1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane

C14H30N2O2S2 — CID 100918982

IUPAC1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane
SMILESCC(C)(CN1CCCN(CC(C)(C)SO)CCC1)SO
InChIInChI=1S/C14H30N2O2S2/c1-13(2,19-17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)20-18/h17-18H,5-12H2,1-4H3
InChIKeyVOEZORUWBQCMPF-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.35
Rot. Bonds6

About 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane

1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane (PubChem CID 100918982) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane.

Molecular Properties

Compound Name1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane
PubChem CID100918982
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC Name1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane
SMILESCC(C)(CN1CCCN(CC(C)(C)SO)CCC1)SO
InChIInChI=1S/C14H30N2O2S2/c1-13(2,19-17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)20-18/h17-18H,5-12H2,1-4H3
InChIKeyVOEZORUWBQCMPF-UHFFFAOYSA-N
XLogP3.35
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
1-(2,2-dimethylpropyl)azocane
CID 131007399
1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidine
CID 154467917
1-(2,2-dimethylpropyl)piperidine;ethane
CID 162156975
4-(azetidin-1-yl)-3,3-dimethylbutan-2-amine
CID 126980720
1-(tert-butylsulfanylmethyl)pyrrolidine
CID 118259816
4-(azepan-1-yl)-3,3-dimethylbutan-2-one
CID 59854594
1-(azocan-1-yl)-2,3-dimethylbutan-2-ol
CID 114447496
(2-phosphono-1-piperidin-1-ylpropan-2-yl)phosphonic acid
CID 57189331
1-(2,2-dimethylpropyl)azetidine;ethane;1-propylpyrrolidine
CID 142420911
1-(azepan-1-yl)-2-methylpentan-2-ol
CID 106291182
1-(2-methoxy-2-methylpropyl)piperidine
CID 23384646

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane?
The IUPAC name of 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane (CID 100918982) is 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane.
What is the SMILES notation for 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane?
The canonical SMILES for 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane is CC(C)(CN1CCCN(CC(C)(C)SO)CCC1)SO.
What is the InChIKey of 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane?
The InChIKey is VOEZORUWBQCMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-13(2,19-17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)20-18/h17-18H,5-12H2,1-4H3.
What are the key properties of 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane?
1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane has a molecular weight of 322.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-hydroxysulfanyl-2-methylpropyl)-1,5-diazocane is sourced from PubChem (CID 100918982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).