disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate

C31H80Br2Na2O6S4 — CID 161136750

IUPACdisodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate
SMILESC.C.C.CCCC(CCC)SSC(CCC)CCC.CCCC(S)CCC.CCCC(S)CCC.O.O.O.[Br-].[Na+].[Na+].[O-][Br+2]([O-])[O-]
InChIInChI=1S/C14H30S2.2C7H16S.3CH4.BrO3.BrH.2Na.3H2O/c1-5-9-13(10-6-2)15-16-14(11-7-3)12-8-4;2*1-3-5-7(8)6-4-2;;;;2-1(3)4;;;;;;/h13-14H,5-12H2,1-4H3;2*7-8H,3-6H2,1-2H3;3*1H4;;1H;;;3*1H2/q;;;;;;-1;;2*+1;;;/p-1
InChIKeyFNCNGMXKEBKIFY-UHFFFAOYSA-M
MW883.03 g/mol
LogP-1.05
Rot. Bonds19

About disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate

disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate (PubChem CID 161136750) has the molecular formula C31H80Br2Na2O6S4 and a molecular weight of 883.03 g/mol. Its IUPAC name is disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate.

Molecular Properties

Compound Namedisodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate
PubChem CID161136750
Molecular FormulaC31H80Br2Na2O6S4
Molecular Weight883.03 g/mol
Exact Mass880.30
IUPAC Namedisodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate
SMILESC.C.C.CCCC(CCC)SSC(CCC)CCC.CCCC(S)CCC.CCCC(S)CCC.O.O.O.[Br-].[Na+].[Na+].[O-][Br+2]([O-])[O-]
InChIInChI=1S/C14H30S2.2C7H16S.3CH4.BrO3.BrH.2Na.3H2O/c1-5-9-13(10-6-2)15-16-14(11-7-3)12-8-4;2*1-3-5-7(8)6-4-2;;;;2-1(3)4;;;;;;/h13-14H,5-12H2,1-4H3;2*7-8H,3-6H2,1-2H3;3*1H4;;1H;;;3*1H2/q;;;;;;-1;;2*+1;;;/p-1
InChIKeyFNCNGMXKEBKIFY-UHFFFAOYSA-M
XLogP-1.05
TPSA163.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.03
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptane-4-thiol
CID 12627260
1-(18F)fluoropentane-2-thiol
CID 11701036
(6S)-3-methylnonane-3,6-dithiol
CID 139372647
nonane-2,6-dithiol
CID 20551714
1-(propylamino)hexane-3-thiol
CID 142660099
4-[1-(octan-4-yldisulfanyl)ethyl]octane
CID 166813958
heptane-1,2,4-trithiol
CID 175079470
heptan-4-yl carbamodithioate
CID 158021173
dodecane-6-thiol
CID 18757094
3-sulfanylhexyl acetate
CID 518810
1-(thietan-3-ylsulfanyl)heptane-4-thiol
CID 141069532
1-iodobutane-1-thiol
CID 22402717

Frequently Asked Questions

What is the IUPAC name of disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate?
The IUPAC name of disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate (CID 161136750) is disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate.
What is the SMILES notation for disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate?
The canonical SMILES for disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate is C.C.C.CCCC(CCC)SSC(CCC)CCC.CCCC(S)CCC.CCCC(S)CCC.O.O.O.[Br-].[Na+].[Na+].[O-][Br+2]([O-])[O-].
What is the InChIKey of disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate?
The InChIKey is FNCNGMXKEBKIFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30S2.2C7H16S.3CH4.BrO3.BrH.2Na.3H2O/c1-5-9-13(10-6-2)15-16-14(11-7-3)12-8-4;2*1-3-5-7(8)6-4-2;;;;2-1(3)4;;;;;;/h13-14H,5-12H2,1-4H3;2*7-8H,3-6H2,1-2H3;3*1H4;;1H;;;3*1H2/q;;;;;;-1;;2*+1;;;/p-1.
What are the key properties of disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate?
disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate has a molecular weight of 883.03 g/mol, XLogP of -1.05, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate is sourced from PubChem (CID 161136750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).