3,3-bis(sulfanyl)propyl 2-sulfanylacetate

C5H10O2S3 — CID 57040790

IUPAC3,3-bis(sulfanyl)propyl 2-sulfanylacetate
SMILESO=C(CS)OCCC(S)S
InChIInChI=1S/C5H10O2S3/c6-4(3-8)7-2-1-5(9)10/h5,8-10H,1-3H2
InChIKeyQUORAQGLMGPZRT-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.04
Rot. Bonds4

About 3,3-bis(sulfanyl)propyl 2-sulfanylacetate

3,3-bis(sulfanyl)propyl 2-sulfanylacetate (PubChem CID 57040790) has the molecular formula C5H10O2S3 and a molecular weight of 198.33 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)propyl 2-sulfanylacetate.

Molecular Properties

Compound Name3,3-bis(sulfanyl)propyl 2-sulfanylacetate
PubChem CID57040790
Molecular FormulaC5H10O2S3
Molecular Weight198.33 g/mol
Exact Mass197.98
IUPAC Name3,3-bis(sulfanyl)propyl 2-sulfanylacetate
SMILESO=C(CS)OCCC(S)S
InChIInChI=1S/C5H10O2S3/c6-4(3-8)7-2-1-5(9)10/h5,8-10H,1-3H2
InChIKeyQUORAQGLMGPZRT-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
CID 173452293
CID 173452293
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate
CID 87898694
3-butylsulfanylhexyl 2-sulfanylacetate
CID 139697656
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-sulfanylacetate
CID 125484596
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-sulfanylacetate;stibane
CID 173439271
triacontyl 2-sulfanylacetate
CID 54050148
pentyl 4,4-bis(sulfanyl)butanoate
CID 57234757
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
CID 139697671
2-cyclobutylethyl 2-sulfanylacetate
CID 106208012
diethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 168757934

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)propyl 2-sulfanylacetate?
The IUPAC name of 3,3-bis(sulfanyl)propyl 2-sulfanylacetate (CID 57040790) is 3,3-bis(sulfanyl)propyl 2-sulfanylacetate.
What is the SMILES notation for 3,3-bis(sulfanyl)propyl 2-sulfanylacetate?
The canonical SMILES for 3,3-bis(sulfanyl)propyl 2-sulfanylacetate is O=C(CS)OCCC(S)S.
What is the InChIKey of 3,3-bis(sulfanyl)propyl 2-sulfanylacetate?
The InChIKey is QUORAQGLMGPZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S3/c6-4(3-8)7-2-1-5(9)10/h5,8-10H,1-3H2.
What are the key properties of 3,3-bis(sulfanyl)propyl 2-sulfanylacetate?
3,3-bis(sulfanyl)propyl 2-sulfanylacetate has a molecular weight of 198.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)propyl 2-sulfanylacetate is sourced from PubChem (CID 57040790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).