3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate

C30H58OS6 — CID 159611008

IUPAC3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate
SMILESC=C(C)CSCC(=C)C.CC(C)C1SSC(C(C)C)S1.CC1CS1.CCCCCCCC(=O)SCCC
InChIInChI=1S/C11H22OS.C8H16S3.C8H14S.C3H6S/c1-3-5-6-7-8-9-11(12)13-10-4-2;1-5(2)7-9-8(6(3)4)11-10-7;1-7(2)5-9-6-8(3)4;1-3-2-4-3/h3-10H2,1-2H3;5-8H,1-4H3;1,3,5-6H2,2,4H3;3H,2H2,1H3
InChIKeyMMROXBRYZTVMEA-UHFFFAOYSA-N
MW627.20 g/mol
LogP12.09
Rot. Bonds14

About 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate

3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate (PubChem CID 159611008) has the molecular formula C30H58OS6 and a molecular weight of 627.20 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate
PubChem CID159611008
Molecular FormulaC30H58OS6
Molecular Weight627.20 g/mol
Exact Mass626.28
IUPAC Name3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate
SMILESC=C(C)CSCC(=C)C.CC(C)C1SSC(C(C)C)S1.CC1CS1.CCCCCCCC(=O)SCCC
InChIInChI=1S/C11H22OS.C8H16S3.C8H14S.C3H6S/c1-3-5-6-7-8-9-11(12)13-10-4-2;1-5(2)7-9-8(6(3)4)11-10-7;1-7(2)5-9-6-8(3)4;1-3-2-4-3/h3-10H2,1-2H3;5-8H,1-4H3;1,3,5-6H2,2,4H3;3H,2H2,1H3
InChIKeyMMROXBRYZTVMEA-UHFFFAOYSA-N
XLogP12.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.20
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate with MolForge

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Related Compounds

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S-[2-(methylamino)-2-oxoethyl] hexanethioate
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CID 171486086
S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
CID 163227491

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate?
The IUPAC name of 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate (CID 159611008) is 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate is C=C(C)CSCC(=C)C.CC(C)C1SSC(C(C)C)S1.CC1CS1.CCCCCCCC(=O)SCCC.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate?
The InChIKey is MMROXBRYZTVMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS.C8H16S3.C8H14S.C3H6S/c1-3-5-6-7-8-9-11(12)13-10-4-2;1-5(2)7-9-8(6(3)4)11-10-7;1-7(2)5-9-6-8(3)4;1-3-2-4-3/h3-10H2,1-2H3;5-8H,1-4H3;1,3,5-6H2,2,4H3;3H,2H2,1H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate?
3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate has a molecular weight of 627.20 g/mol, XLogP of 12.09, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate is sourced from PubChem (CID 159611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).