3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol

C12H26O2S2 — CID 88891197

IUPAC3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol
SMILESCC(C)(CCS)OCCC(C)(C)OCCS
InChIInChI=1S/C12H26O2S2/c1-11(2,14-8-10-16)5-7-13-12(3,4)6-9-15/h15-16H,5-10H2,1-4H3
InChIKeyZJDNZVUAEXUXAZ-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.22
Rot. Bonds9

About 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol

3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol (PubChem CID 88891197) has the molecular formula C12H26O2S2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol.

Molecular Properties

Compound Name3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol
PubChem CID88891197
Molecular FormulaC12H26O2S2
Molecular Weight266.47 g/mol
Exact Mass266.14
IUPAC Name3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol
SMILESCC(C)(CCS)OCCC(C)(C)OCCS
InChIInChI=1S/C12H26O2S2/c1-11(2,14-8-10-16)5-7-13-12(3,4)6-9-15/h15-16H,5-10H2,1-4H3
InChIKeyZJDNZVUAEXUXAZ-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The IUPAC name of 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol (CID 88891197) is 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol.
What is the SMILES notation for 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The canonical SMILES for 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol is CC(C)(CCS)OCCC(C)(C)OCCS.
What is the InChIKey of 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The InChIKey is ZJDNZVUAEXUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S2/c1-11(2,14-8-10-16)5-7-13-12(3,4)6-9-15/h15-16H,5-10H2,1-4H3.
What are the key properties of 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol has a molecular weight of 266.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-methyl-3-(2-sulfanylethoxy)butoxy]butane-1-thiol is sourced from PubChem (CID 88891197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).