3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate

C27H48O6S3 — CID 59440696

IUPAC3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
SMILESCCC(CC)(OC(=O)CS)C1CC(C(CC)(CC)OC(=O)CS)CC(C(CC)(CC)OC(=O)CS)C1
InChIInChI=1S/C27H48O6S3/c1-7-25(8-2,31-22(28)16-34)19-13-20(26(9-3,10-4)32-23(29)17-35)15-21(14-19)27(11-5,12-6)33-24(30)18-36/h19-21,34-36H,7-18H2,1-6H3
InChIKeyBTKYNFCGUKDQTC-UHFFFAOYSA-N
MW564.88 g/mol
LogP6.11
Rot. Bonds15

About 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate

3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate (PubChem CID 59440696) has the molecular formula C27H48O6S3 and a molecular weight of 564.88 g/mol. Its IUPAC name is 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate.

Molecular Properties

Compound Name3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
PubChem CID59440696
Molecular FormulaC27H48O6S3
Molecular Weight564.88 g/mol
Exact Mass564.26
IUPAC Name3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
SMILESCCC(CC)(OC(=O)CS)C1CC(C(CC)(CC)OC(=O)CS)CC(C(CC)(CC)OC(=O)CS)C1
InChIInChI=1S/C27H48O6S3/c1-7-25(8-2,31-22(28)16-34)19-13-20(26(9-3,10-4)32-23(29)17-35)15-21(14-19)27(11-5,12-6)33-24(30)18-36/h19-21,34-36H,7-18H2,1-6H3
InChIKeyBTKYNFCGUKDQTC-UHFFFAOYSA-N
XLogP6.11
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The IUPAC name of 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate (CID 59440696) is 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate.
What is the SMILES notation for 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The canonical SMILES for 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate is CCC(CC)(OC(=O)CS)C1CC(C(CC)(CC)OC(=O)CS)CC(C(CC)(CC)OC(=O)CS)C1.
What is the InChIKey of 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The InChIKey is BTKYNFCGUKDQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6S3/c1-7-25(8-2,31-22(28)16-34)19-13-20(26(9-3,10-4)32-23(29)17-35)15-21(14-19)27(11-5,12-6)33-24(30)18-36/h19-21,34-36H,7-18H2,1-6H3.
What are the key properties of 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate has a molecular weight of 564.88 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate is sourced from PubChem (CID 59440696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).