[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate

C16H28O4S2 — CID 59440725

IUPAC[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
SMILESCC1(OC(=O)CCS)CCC(C(C)(C)OC(=O)CCS)CC1
InChIInChI=1S/C16H28O4S2/c1-15(2,19-13(17)6-10-21)12-4-8-16(3,9-5-12)20-14(18)7-11-22/h12,21-22H,4-11H2,1-3H3
InChIKeyFPBMTKLAQRRUTE-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.44
Rot. Bonds7

About [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate

[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate (PubChem CID 59440725) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
PubChem CID59440725
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
SMILESCC1(OC(=O)CCS)CCC(C(C)(C)OC(=O)CCS)CC1
InChIInChI=1S/C16H28O4S2/c1-15(2,19-13(17)6-10-21)12-4-8-16(3,9-5-12)20-14(18)7-11-22/h12,21-22H,4-11H2,1-3H3
InChIKeyFPBMTKLAQRRUTE-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.44
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 [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate?
The IUPAC name of [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate (CID 59440725) is [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate?
The canonical SMILES for [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate is CC1(OC(=O)CCS)CCC(C(C)(C)OC(=O)CCS)CC1.
What is the InChIKey of [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate?
The InChIKey is FPBMTKLAQRRUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2/c1-15(2,19-13(17)6-10-21)12-4-8-16(3,9-5-12)20-14(18)7-11-22/h12,21-22H,4-11H2,1-3H3.
What are the key properties of [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate?
[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate has a molecular weight of 348.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 59440725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).