3-(disulfanyl)hexyl butanoate

C10H20O2S2 — CID 139761472

IUPAC3-(disulfanyl)hexyl butanoate
SMILESCCCC(=O)OCCC(CCC)SS
InChIInChI=1S/C10H20O2S2/c1-3-5-9(14-13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyYPRGZIZNABAIAB-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.47
Rot. Bonds8

About 3-(disulfanyl)hexyl butanoate

3-(disulfanyl)hexyl butanoate (PubChem CID 139761472) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-(disulfanyl)hexyl butanoate.

Molecular Properties

Compound Name3-(disulfanyl)hexyl butanoate
PubChem CID139761472
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name3-(disulfanyl)hexyl butanoate
SMILESCCCC(=O)OCCC(CCC)SS
InChIInChI=1S/C10H20O2S2/c1-3-5-9(14-13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyYPRGZIZNABAIAB-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanylhexyl 4-oxopentanoate
CID 175298420
3-chlorobutyl butanoate
CID 11622436
bis(3-sulfanylhexyl) butanedioate
CID 91312446
2-butanoyloxyethyl butanoate;methane
CID 161018761
3-butylsulfanylhexyl 2-sulfanylacetate
CID 139697656
methane;propyl butanoate
CID 157187060
3-acetyloxypentyl butanoate
CID 57301002
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-carboxyoxyethyl butanoate
CID 140975603
pentyl butanoate
CID 10890
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)hexyl butanoate?
The IUPAC name of 3-(disulfanyl)hexyl butanoate (CID 139761472) is 3-(disulfanyl)hexyl butanoate.
What is the SMILES notation for 3-(disulfanyl)hexyl butanoate?
The canonical SMILES for 3-(disulfanyl)hexyl butanoate is CCCC(=O)OCCC(CCC)SS.
What is the InChIKey of 3-(disulfanyl)hexyl butanoate?
The InChIKey is YPRGZIZNABAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-3-5-9(14-13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3.
What are the key properties of 3-(disulfanyl)hexyl butanoate?
3-(disulfanyl)hexyl butanoate has a molecular weight of 236.40 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)hexyl butanoate is sourced from PubChem (CID 139761472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).