[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
CID 168758022
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
CID 59440695
(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate
CID 168758015
bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493
2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate
CID 161373128
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041

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).