bis(6-sulfanylhexyl) hexanedioate

C18H34O4S2 — CID 20732695

IUPACbis(6-sulfanylhexyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCCCCS)OCCCCCCS
InChIInChI=1S/C18H34O4S2/c19-17(21-13-7-1-3-9-15-23)11-5-6-12-18(20)22-14-8-2-4-10-16-24/h23-24H,1-16H2
InChIKeyDLAJLTDOLQDSLX-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.61
Rot. Bonds17

About bis(6-sulfanylhexyl) hexanedioate

bis(6-sulfanylhexyl) hexanedioate (PubChem CID 20732695) has the molecular formula C18H34O4S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is bis(6-sulfanylhexyl) hexanedioate.

Molecular Properties

Compound Namebis(6-sulfanylhexyl) hexanedioate
PubChem CID20732695
Molecular FormulaC18H34O4S2
Molecular Weight378.60 g/mol
Exact Mass378.19
IUPAC Namebis(6-sulfanylhexyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCCCCS)OCCCCCCS
InChIInChI=1S/C18H34O4S2/c19-17(21-13-7-1-3-9-15-23)11-5-6-12-18(20)22-14-8-2-4-10-16-24/h23-24H,1-16H2
InChIKeyDLAJLTDOLQDSLX-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.61
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

5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
10-propoxydecyl 5-sulfanylpentanoate
CID 54025623
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
8-bromooctyl 7-bromoheptanoate
CID 102434527
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750

Frequently Asked Questions

What is the IUPAC name of bis(6-sulfanylhexyl) hexanedioate?
The IUPAC name of bis(6-sulfanylhexyl) hexanedioate (CID 20732695) is bis(6-sulfanylhexyl) hexanedioate.
What is the SMILES notation for bis(6-sulfanylhexyl) hexanedioate?
The canonical SMILES for bis(6-sulfanylhexyl) hexanedioate is O=C(CCCCC(=O)OCCCCCCS)OCCCCCCS.
What is the InChIKey of bis(6-sulfanylhexyl) hexanedioate?
The InChIKey is DLAJLTDOLQDSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S2/c19-17(21-13-7-1-3-9-15-23)11-5-6-12-18(20)22-14-8-2-4-10-16-24/h23-24H,1-16H2.
What are the key properties of bis(6-sulfanylhexyl) hexanedioate?
bis(6-sulfanylhexyl) hexanedioate has a molecular weight of 378.60 g/mol, XLogP of 4.61, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-sulfanylhexyl) hexanedioate is sourced from PubChem (CID 20732695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).