bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate

C14H26O4S2 — CID 87065931

IUPACbis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate
SMILESC=CC.C=CC.O=C(CCS)OCCOC(=O)CCS
InChIInChI=1S/C8H14O4S2.2C3H6/c9-7(1-5-13)11-3-4-12-8(10)2-6-14;2*1-3-2/h13-14H,1-6H2;2*3H,1H2,2H3
InChIKeyRHMQDMBZCZSFSC-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.10
Rot. Bonds7

About bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate

bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate (PubChem CID 87065931) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namebis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate
PubChem CID87065931
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Namebis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate
SMILESC=CC.C=CC.O=C(CCS)OCCOC(=O)CCS
InChIInChI=1S/C8H14O4S2.2C3H6/c9-7(1-5-13)11-3-4-12-8(10)2-6-14;2*1-3-2/h13-14H,1-6H2;2*3H,1H2,2H3
InChIKeyRHMQDMBZCZSFSC-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(prop-2-enyldisulfanyl)propanoate
CID 127050045
Bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 87066183
2-[2-(2-Sulfanylpropanoyloxy)ethoxy]ethyl 2-sulfanylpropanoate
CID 87208198
Prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 87421839
Bis(prop-1-ene);2-(3-sulfanylbutanoyloxy)ethyl 3-sulfanylbutanoate
CID 88536832
Ethene;2-(2-sulfanylpropanoyloxy)ethyl 2-sulfanylpropanoate
CID 88762694
2-[2-[2-(2-Sulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 2-sulfanylpropanoate
CID 89579209
Ethene;2-(2-sulfanylbutanoyloxy)ethyl 2-sulfanylbutanoate
CID 89579240
2-(2-Methyl-2-sulfanylpropanoyl)oxyethyl 2-methyl-2-sulfanylpropanoate;bis(prop-1-ene)
CID 118599535
Bis(prop-1-ene);2-(2-sulfanylpropanoyloxy)ethyl 2-sulfanylpropanoate
CID 118599635
2-(Prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate
CID 118604760
2-(Prop-2-enyldisulfanyl)ethyl propanoate
CID 118611969

Frequently Asked Questions

What is the IUPAC name of bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate?
The IUPAC name of bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate (CID 87065931) is bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate.
What is the SMILES notation for bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate?
The canonical SMILES for bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate is C=CC.C=CC.O=C(CCS)OCCOC(=O)CCS.
What is the InChIKey of bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate?
The InChIKey is RHMQDMBZCZSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2.2C3H6/c9-7(1-5-13)11-3-4-12-8(10)2-6-14;2*1-3-2/h13-14H,1-6H2;2*3H,1H2,2H3.
What are the key properties of bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate?
bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate has a molecular weight of 322.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 87065931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).