3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol

C20H36O3S2 — CID 175534236

IUPAC3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
SMILESCC1=CCC(C(C)(C)S)CC1.CCCC(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S.C10H18S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11;1-8-4-6-9(7-5-8)10(2,3)11/h10H,4-7H2,1-3H3;4,9,11H,5-7H2,1-3H3
InChIKeyJFQSGLDITVFYAG-UHFFFAOYSA-N
MW388.64 g/mol
LogP5.83
Rot. Bonds7

About 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol

3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol (PubChem CID 175534236) has the molecular formula C20H36O3S2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol.

Molecular Properties

Compound Name3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
PubChem CID175534236
Molecular FormulaC20H36O3S2
Molecular Weight388.64 g/mol
Exact Mass388.21
IUPAC Name3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
SMILESCC1=CCC(C(C)(C)S)CC1.CCCC(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S.C10H18S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11;1-8-4-6-9(7-5-8)10(2,3)11/h10H,4-7H2,1-3H3;4,9,11H,5-7H2,1-3H3
InChIKeyJFQSGLDITVFYAG-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The IUPAC name of 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol (CID 175534236) is 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol.
What is the SMILES notation for 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The canonical SMILES for 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol is CC1=CCC(C(C)(C)S)CC1.CCCC(CCOC(C)=O)SC(C)=O.
What is the InChIKey of 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
The InChIKey is JFQSGLDITVFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S.C10H18S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11;1-8-4-6-9(7-5-8)10(2,3)11/h10H,4-7H2,1-3H3;4,9,11H,5-7H2,1-3H3.
What are the key properties of 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol?
3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol has a molecular weight of 388.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylhexyl acetate;2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol is sourced from PubChem (CID 175534236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).