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

C10H22O2S2 — CID 89199347

IUPAC3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol
SMILESCC(CCS)OCCC(C)OCCS
InChIInChI=1S/C10H22O2S2/c1-9(12-6-8-14)3-5-11-10(2)4-7-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyXGQFXVLTFQQZMI-UHFFFAOYSA-N
MW238.42 g/mol
LogP2.44
Rot. Bonds9

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

3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol (PubChem CID 89199347) has the molecular formula C10H22O2S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol.

Molecular Properties

Compound Name3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol
PubChem CID89199347
Molecular FormulaC10H22O2S2
Molecular Weight238.42 g/mol
Exact Mass238.11
IUPAC Name3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol
SMILESCC(CCS)OCCC(C)OCCS
InChIInChI=1S/C10H22O2S2/c1-9(12-6-8-14)3-5-11-10(2)4-7-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyXGQFXVLTFQQZMI-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.44
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-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The IUPAC name of 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol (CID 89199347) is 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol.
What is the SMILES notation for 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The canonical SMILES for 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol is CC(CCS)OCCC(C)OCCS.
What is the InChIKey of 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
The InChIKey is XGQFXVLTFQQZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S2/c1-9(12-6-8-14)3-5-11-10(2)4-7-13/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol?
3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol has a molecular weight of 238.42 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-sulfanylethoxy)butoxy]butane-1-thiol is sourced from PubChem (CID 89199347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).