bis(3-sulfanylpropyl) hexanedioate

C12H22O4S2 — CID 57182760

IUPACbis(3-sulfanylpropyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCS)OCCCS
InChIInChI=1S/C12H22O4S2/c13-11(15-7-3-9-17)5-1-2-6-12(14)16-8-4-10-18/h17-18H,1-10H2
InChIKeyCRFDGDNRBNFYOX-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds11

About bis(3-sulfanylpropyl) hexanedioate

bis(3-sulfanylpropyl) hexanedioate (PubChem CID 57182760) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is bis(3-sulfanylpropyl) hexanedioate.

Molecular Properties

Compound Namebis(3-sulfanylpropyl) hexanedioate
PubChem CID57182760
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namebis(3-sulfanylpropyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCS)OCCCS
InChIInChI=1S/C12H22O4S2/c13-11(15-7-3-9-17)5-1-2-6-12(14)16-8-4-10-18/h17-18H,1-10H2
InChIKeyCRFDGDNRBNFYOX-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(6-sulfanylhexyl) hexanedioate
CID 20732695
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
dodecyl 12-sulfanyldodecanoate
CID 91112425
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
8-sulfanyloctyl heptanoate
CID 19068332
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
CID 87477903
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
10-propoxydecyl 5-sulfanylpentanoate
CID 54025623
bis(3-bromopropyl) hexanedioate
CID 11188379

Frequently Asked Questions

What is the IUPAC name of bis(3-sulfanylpropyl) hexanedioate?
The IUPAC name of bis(3-sulfanylpropyl) hexanedioate (CID 57182760) is bis(3-sulfanylpropyl) hexanedioate.
What is the SMILES notation for bis(3-sulfanylpropyl) hexanedioate?
The canonical SMILES for bis(3-sulfanylpropyl) hexanedioate is O=C(CCCCC(=O)OCCCS)OCCCS.
What is the InChIKey of bis(3-sulfanylpropyl) hexanedioate?
The InChIKey is CRFDGDNRBNFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c13-11(15-7-3-9-17)5-1-2-6-12(14)16-8-4-10-18/h17-18H,1-10H2.
What are the key properties of bis(3-sulfanylpropyl) hexanedioate?
bis(3-sulfanylpropyl) hexanedioate has a molecular weight of 294.44 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-sulfanylpropyl) hexanedioate is sourced from PubChem (CID 57182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).