4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol

C14H30O2S2 — CID 87919803

IUPAC4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
SMILESCC(C)(CCCS)OCCC(C)(C)OCCCS
InChIInChI=1S/C14H30O2S2/c1-13(2,7-5-11-17)16-10-8-14(3,4)15-9-6-12-18/h17-18H,5-12H2,1-4H3
InChIKeyOYVRZEYPFNCNSW-UHFFFAOYSA-N
MW294.53 g/mol
LogP4.00
Rot. Bonds11

About 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol

4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol (PubChem CID 87919803) has the molecular formula C14H30O2S2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol.

Molecular Properties

Compound Name4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
PubChem CID87919803
Molecular FormulaC14H30O2S2
Molecular Weight294.53 g/mol
Exact Mass294.17
IUPAC Name4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
SMILESCC(C)(CCCS)OCCC(C)(C)OCCCS
InChIInChI=1S/C14H30O2S2/c1-13(2,7-5-11-17)16-10-8-14(3,4)15-9-6-12-18/h17-18H,5-12H2,1-4H3
InChIKeyOYVRZEYPFNCNSW-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol?
The IUPAC name of 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol (CID 87919803) is 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol.
What is the SMILES notation for 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol?
The canonical SMILES for 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol is CC(C)(CCCS)OCCC(C)(C)OCCCS.
What is the InChIKey of 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol?
The InChIKey is OYVRZEYPFNCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S2/c1-13(2,7-5-11-17)16-10-8-14(3,4)15-9-6-12-18/h17-18H,5-12H2,1-4H3.
What are the key properties of 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol?
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol has a molecular weight of 294.53 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol is sourced from PubChem (CID 87919803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).