butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine

C16H36N2O3S7 — CID 158324087

IUPACbutane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine
SMILESC1CSSC1.CCCCS.CSCCCSCC=O.NOSCCCSN=O
InChIInChI=1S/C6H12OS2.C4H10S.C3H8N2O2S2.C3H6S2/c1-8-4-2-5-9-6-3-7;1-2-3-4-5;4-7-9-3-1-2-8-5-6;1-2-4-5-3-1/h3H,2,4-6H2,1H3;5H,2-4H2,1H3;1-4H2;1-3H2
InChIKeyGPEUSBGERNINCR-UHFFFAOYSA-N
MW528.94 g/mol
LogP6.49
Rot. Bonds14

About butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine

butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine (PubChem CID 158324087) has the molecular formula C16H36N2O3S7 and a molecular weight of 528.94 g/mol. Its IUPAC name is butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine.

Molecular Properties

Compound Namebutane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine
PubChem CID158324087
Molecular FormulaC16H36N2O3S7
Molecular Weight528.94 g/mol
Exact Mass528.08
IUPAC Namebutane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine
SMILESC1CSSC1.CCCCS.CSCCCSCC=O.NOSCCCSN=O
InChIInChI=1S/C6H12OS2.C4H10S.C3H8N2O2S2.C3H6S2/c1-8-4-2-5-9-6-3-7;1-2-3-4-5;4-7-9-3-1-2-8-5-6;1-2-4-5-3-1/h3H,2,4-6H2,1H3;5H,2-4H2,1H3;1-4H2;1-3H2
InChIKeyGPEUSBGERNINCR-UHFFFAOYSA-N
XLogP6.49
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-octylsulfanylacetaldehyde
CID 57017153
dithiolane;propane-1,3-dithiol
CID 143978807
1-methylsulfanyl-2-nitrososulfanylethane
CID 142320697
3-(3-methylsulfanylpropylsulfanyl)propanal
CID 130705392
1,3-bis(methylsulfanyl)propane;dithiolane;toluene
CID 143978801
butyl 2-(2-oxoethylsulfanyl)acetate
CID 90706718
butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene
CID 159564848
22-methylsulfanyldocosane-1-thiol
CID 153338809
9-pentylsulfanylnonane-1-thiol
CID 107766456
butane-1-thiol;silane
CID 157290532
butane-1-thiol;hydrofluoride
CID 161154336
2-butylsulfanylethanethiol
CID 3613970

Frequently Asked Questions

What is the IUPAC name of butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine?
The IUPAC name of butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine (CID 158324087) is butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine.
What is the SMILES notation for butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine?
The canonical SMILES for butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine is C1CSSC1.CCCCS.CSCCCSCC=O.NOSCCCSN=O.
What is the InChIKey of butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine?
The InChIKey is GPEUSBGERNINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2.C4H10S.C3H8N2O2S2.C3H6S2/c1-8-4-2-5-9-6-3-7;1-2-3-4-5;4-7-9-3-1-2-8-5-6;1-2-4-5-3-1/h3H,2,4-6H2,1H3;5H,2-4H2,1H3;1-4H2;1-3H2.
What are the key properties of butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine?
butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine has a molecular weight of 528.94 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol;dithiolane;2-(3-methylsulfanylpropylsulfanyl)acetaldehyde;O-(3-nitrososulfanylpropylsulfanyl)hydroxylamine is sourced from PubChem (CID 158324087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).