S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate

C6H10O2S6 — CID 87477983

IUPACS-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate
SMILESO=C(CC(S)S)SSC(=O)CC(S)S
InChIInChI=1S/C6H10O2S6/c7-3(1-5(9)10)13-14-4(8)2-6(11)12/h5-6,9-12H,1-2H2
InChIKeyZSHMGOUPAJNEJC-UHFFFAOYSA-N
MW306.55 g/mol
LogP2.57
Rot. Bonds4

About S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate

S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate (PubChem CID 87477983) has the molecular formula C6H10O2S6 and a molecular weight of 306.55 g/mol. Its IUPAC name is S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate.

Molecular Properties

Compound NameS-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate
PubChem CID87477983
Molecular FormulaC6H10O2S6
Molecular Weight306.55 g/mol
Exact Mass305.90
IUPAC NameS-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate
SMILESO=C(CC(S)S)SSC(=O)CC(S)S
InChIInChI=1S/C6H10O2S6/c7-3(1-5(9)10)13-14-4(8)2-6(11)12/h5-6,9-12H,1-2H2
InChIKeyZSHMGOUPAJNEJC-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 3-sulfanylbutanethioate
CID 87476653
1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
CID 22388928
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
3-sulfanylpentanediamide
CID 87903266
3-methylsulfanyl-3-sulfanylpropanamide
CID 123924977
(2-amino-2-oxoethyl)-dihydroxy-sulfanylphosphanium
CID 57080128
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate
CID 101168874
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
2-aminooctan-4-one
CID 116555826
CID 170842918
CID 170842918
bis(antimony(3+));tris(2-sulfanylbutanedioate)
CID 159340328
2-oxo-4-sulfanylpentanoic acid
CID 88696921

Frequently Asked Questions

What is the IUPAC name of S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate?
The IUPAC name of S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate (CID 87477983) is S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate.
What is the SMILES notation for S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate?
The canonical SMILES for S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate is O=C(CC(S)S)SSC(=O)CC(S)S.
What is the InChIKey of S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate?
The InChIKey is ZSHMGOUPAJNEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S6/c7-3(1-5(9)10)13-14-4(8)2-6(11)12/h5-6,9-12H,1-2H2.
What are the key properties of S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate?
S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate has a molecular weight of 306.55 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate is sourced from PubChem (CID 87477983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).