3-sulfanylpropyl 3-sulfanylpropanoate

C6H12O2S2 — CID 54539793

IUPAC3-sulfanylpropyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCCS
InChIInChI=1S/C6H12O2S2/c7-6(2-5-10)8-3-1-4-9/h9-10H,1-5H2
InChIKeyZCIMGAUYQJDYEP-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.17
Rot. Bonds5

About 3-sulfanylpropyl 3-sulfanylpropanoate

3-sulfanylpropyl 3-sulfanylpropanoate (PubChem CID 54539793) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-sulfanylpropyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name3-sulfanylpropyl 3-sulfanylpropanoate
PubChem CID54539793
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name3-sulfanylpropyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCCS
InChIInChI=1S/C6H12O2S2/c7-6(2-5-10)8-3-1-4-9/h9-10H,1-5H2
InChIKeyZCIMGAUYQJDYEP-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(3-sulfanylpropyl) hexanedioate
CID 57182760
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
CID 87477903
propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
CID 173124581
CID 173124581
CID 173463480
CID 173463480

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl 3-sulfanylpropanoate?
The IUPAC name of 3-sulfanylpropyl 3-sulfanylpropanoate (CID 54539793) is 3-sulfanylpropyl 3-sulfanylpropanoate.
What is the SMILES notation for 3-sulfanylpropyl 3-sulfanylpropanoate?
The canonical SMILES for 3-sulfanylpropyl 3-sulfanylpropanoate is O=C(CCS)OCCCS.
What is the InChIKey of 3-sulfanylpropyl 3-sulfanylpropanoate?
The InChIKey is ZCIMGAUYQJDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c7-6(2-5-10)8-3-1-4-9/h9-10H,1-5H2.
What are the key properties of 3-sulfanylpropyl 3-sulfanylpropanoate?
3-sulfanylpropyl 3-sulfanylpropanoate has a molecular weight of 180.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl 3-sulfanylpropanoate is sourced from PubChem (CID 54539793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).