5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol

C16H30O2S2 — CID 134558063

IUPAC5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol
SMILESCC(C)(CCC=CS)OCCC(C)(C)OCCC=CS
InChIInChI=1S/C16H30O2S2/c1-15(2,9-5-7-13-19)18-12-10-16(3,4)17-11-6-8-14-20/h7-8,13-14,19-20H,5-6,9-12H2,1-4H3
InChIKeyFXPKQKDJCKOXHO-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.02
Rot. Bonds11

About 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol

5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol (PubChem CID 134558063) has the molecular formula C16H30O2S2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol.

Molecular Properties

Compound Name5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol
PubChem CID134558063
Molecular FormulaC16H30O2S2
Molecular Weight318.55 g/mol
Exact Mass318.17
IUPAC Name5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol
SMILESCC(C)(CCC=CS)OCCC(C)(C)OCCC=CS
InChIInChI=1S/C16H30O2S2/c1-15(2,9-5-7-13-19)18-12-10-16(3,4)17-11-6-8-14-20/h7-8,13-14,19-20H,5-6,9-12H2,1-4H3
InChIKeyFXPKQKDJCKOXHO-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanethiol
CID 155178401
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
3-(2-bromoethoxy)-1-(1-bromo-2-methylpropan-2-yl)oxy-3-methylbutane
CID 138501579
3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol
CID 134415804
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetaldehyde
CID 166753432
4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
CID 146246879
2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylpropan-1-ol
CID 142624921
N-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanamine
CID 155034107
1-(1-methoxy-2-methylpropan-2-yl)oxy-3-methyl-3-propoxybutane
CID 123855545
3-(3,3-dimethylpentoxy)-3-methylbutan-1-amine
CID 91197205

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol?
The IUPAC name of 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol (CID 134558063) is 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol.
What is the SMILES notation for 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol?
The canonical SMILES for 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol is CC(C)(CCC=CS)OCCC(C)(C)OCCC=CS.
What is the InChIKey of 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol?
The InChIKey is FXPKQKDJCKOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S2/c1-15(2,9-5-7-13-19)18-12-10-16(3,4)17-11-6-8-14-20/h7-8,13-14,19-20H,5-6,9-12H2,1-4H3.
What are the key properties of 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol?
5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol has a molecular weight of 318.55 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol is sourced from PubChem (CID 134558063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).