[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate

C17H30O4S2 — CID 59440702

IUPAC[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate
SMILESCCC(CC)(OC(=O)CCS)C1CCC(OC(=O)CCS)CC1
InChIInChI=1S/C17H30O4S2/c1-3-17(4-2,21-16(19)10-12-23)13-5-7-14(8-6-13)20-15(18)9-11-22/h13-14,22-23H,3-12H2,1-2H3
InChIKeyJSUUNBVAASUXMJ-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.83
Rot. Bonds9

About [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate

[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate (PubChem CID 59440702) has the molecular formula C17H30O4S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate
PubChem CID59440702
Molecular FormulaC17H30O4S2
Molecular Weight362.56 g/mol
Exact Mass362.16
IUPAC Name[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate
SMILESCCC(CC)(OC(=O)CCS)C1CCC(OC(=O)CCS)CC1
InChIInChI=1S/C17H30O4S2/c1-3-17(4-2,21-16(19)10-12-23)13-5-7-14(8-6-13)20-15(18)9-11-22/h13-14,22-23H,3-12H2,1-2H3
InChIKeyJSUUNBVAASUXMJ-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate?
The IUPAC name of [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate (CID 59440702) is [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate?
The canonical SMILES for [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate is CCC(CC)(OC(=O)CCS)C1CCC(OC(=O)CCS)CC1.
What is the InChIKey of [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate?
The InChIKey is JSUUNBVAASUXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4S2/c1-3-17(4-2,21-16(19)10-12-23)13-5-7-14(8-6-13)20-15(18)9-11-22/h13-14,22-23H,3-12H2,1-2H3.
What are the key properties of [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate?
[4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate has a molecular weight of 362.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-sulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 59440702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).