2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate

C18H30O4S4 — CID 91572412

IUPAC2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate
SMILESCC(C)(OC(=O)CCS)SCCC(=O)OSCC=CSC1CCCCC1
InChIInChI=1S/C18H30O4S4/c1-18(2,21-16(19)9-11-23)25-14-10-17(20)22-26-13-6-12-24-15-7-4-3-5-8-15/h6,12,15,23H,3-5,7-11,13-14H2,1-2H3
InChIKeyRLPIDJHOPSMNNB-UHFFFAOYSA-N
MW438.70 g/mol
LogP5.48
Rot. Bonds12

About 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate

2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate (PubChem CID 91572412) has the molecular formula C18H30O4S4 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate
PubChem CID91572412
Molecular FormulaC18H30O4S4
Molecular Weight438.70 g/mol
Exact Mass438.10
IUPAC Name2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate
SMILESCC(C)(OC(=O)CCS)SCCC(=O)OSCC=CSC1CCCCC1
InChIInChI=1S/C18H30O4S4/c1-18(2,21-16(19)9-11-23)25-14-10-17(20)22-26-13-6-12-24-15-7-4-3-5-8-15/h6,12,15,23H,3-5,7-11,13-14H2,1-2H3
InChIKeyRLPIDJHOPSMNNB-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate?
The IUPAC name of 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate (CID 91572412) is 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate?
The canonical SMILES for 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate is CC(C)(OC(=O)CCS)SCCC(=O)OSCC=CSC1CCCCC1.
What is the InChIKey of 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate?
The InChIKey is RLPIDJHOPSMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S4/c1-18(2,21-16(19)9-11-23)25-14-10-17(20)22-26-13-6-12-24-15-7-4-3-5-8-15/h6,12,15,23H,3-5,7-11,13-14H2,1-2H3.
What are the key properties of 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate?
2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate has a molecular weight of 438.70 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyclohexylsulfanylprop-2-enylsulfanyloxy)-3-oxopropyl]sulfanylpropan-2-yl 3-sulfanylpropanoate is sourced from PubChem (CID 91572412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).