methyl (hexyldisulfanyl)formate

C8H16O2S2 — CID 88806966

IUPACmethyl (hexyldisulfanyl)formate
SMILESCCCCCCSSC(=O)OC
InChIInChI=1S/C8H16O2S2/c1-3-4-5-6-7-11-12-8(9)10-2/h3-7H2,1-2H3
InChIKeyPODYEOWINSKBTF-UHFFFAOYSA-N
MW208.35 g/mol
LogP3.71
Rot. Bonds6

About methyl (hexyldisulfanyl)formate

methyl (hexyldisulfanyl)formate (PubChem CID 88806966) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is methyl (hexyldisulfanyl)formate.

Molecular Properties

Compound Namemethyl (hexyldisulfanyl)formate
PubChem CID88806966
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Namemethyl (hexyldisulfanyl)formate
SMILESCCCCCCSSC(=O)OC
InChIInChI=1S/C8H16O2S2/c1-3-4-5-6-7-11-12-8(9)10-2/h3-7H2,1-2H3
InChIKeyPODYEOWINSKBTF-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
CID 102496993
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl butylsulfanylformate
CID 18471928
N,N'-bis(octadecyldisulfanyl)oxamide
CID 19891863
methyl 2-hexylsulfanylacetate
CID 12820437
1-(hydroxydisulfanyl)hexadecane
CID 87645981
octylsulfanyl hydrogen carbonate
CID 19986890
methoxymethane;undecane
CID 174775722
1-(hexyltrisulfanyl)octadecane
CID 140815608
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of methyl (hexyldisulfanyl)formate?
The IUPAC name of methyl (hexyldisulfanyl)formate (CID 88806966) is methyl (hexyldisulfanyl)formate.
What is the SMILES notation for methyl (hexyldisulfanyl)formate?
The canonical SMILES for methyl (hexyldisulfanyl)formate is CCCCCCSSC(=O)OC.
What is the InChIKey of methyl (hexyldisulfanyl)formate?
The InChIKey is PODYEOWINSKBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-3-4-5-6-7-11-12-8(9)10-2/h3-7H2,1-2H3.
What are the key properties of methyl (hexyldisulfanyl)formate?
methyl (hexyldisulfanyl)formate has a molecular weight of 208.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (hexyldisulfanyl)formate is sourced from PubChem (CID 88806966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).