cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate

C18H34O6S2 — CID 160610074

IUPACcyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCOCCOC.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H18O4S.C9H16O2S/c1-3-8(14)9(10)13-7-6-12-5-4-11-2;10-9(6-7-12)11-8-4-2-1-3-5-8/h8,14H,3-7H2,1-2H3;8,12H,1-7H2
InChIKeyRFJZOLFASHNQTM-UHFFFAOYSA-N
MW410.60 g/mol
LogP3.08
Rot. Bonds11

About cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate

cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate (PubChem CID 160610074) has the molecular formula C18H34O6S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate.

Molecular Properties

Compound Namecyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate
PubChem CID160610074
Molecular FormulaC18H34O6S2
Molecular Weight410.60 g/mol
Exact Mass410.18
IUPAC Namecyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCOCCOC.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H18O4S.C9H16O2S/c1-3-8(14)9(10)13-7-6-12-5-4-11-2;10-9(6-7-12)11-8-4-2-1-3-5-8/h8,14H,3-7H2,1-2H3;8,12H,1-7H2
InChIKeyRFJZOLFASHNQTM-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-pentanoyloxy-3-sulfanylpropan-2-yl] hexanoate
CID 119081678
Cyclohexyl 2-sulfanylpropanoate
CID 13828099
2,3-Bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate
CID 19840071
Cyclohexyl 2-[(1-cyclohexyloxy-1-oxopropan-2-yl)disulfanyl]propanoate
CID 20491483
Cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate
CID 20518022
2,3-Bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate
CID 21446557
2,3-Bis(5-sulfanylpentanoyloxy)propyl 5-sulfanylpentanoate
CID 53890995
Cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate
CID 54574322
[4-(3-Sulfanylbutanoyloxy)cyclohexyl] 3-sulfanylbutanoate
CID 57552347
2-[2-[2-(3-Sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
CID 87066127
cyclohexyl (2S)-2-sulfanylpropanoate
CID 87171547
2-(3-Sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate
CID 87208320

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate?
The IUPAC name of cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate (CID 160610074) is cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate.
What is the SMILES notation for cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate?
The canonical SMILES for cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate is CCC(S)C(=O)OCCOCCOC.O=C(CCS)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate?
The InChIKey is RFJZOLFASHNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S.C9H16O2S/c1-3-8(14)9(10)13-7-6-12-5-4-11-2;10-9(6-7-12)11-8-4-2-1-3-5-8/h8,14H,3-7H2,1-2H3;8,12H,1-7H2.
What are the key properties of cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate?
cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate has a molecular weight of 410.60 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate is sourced from PubChem (CID 160610074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).