2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol

C12H26O3S2 — CID 71444026

IUPAC2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol
SMILESCCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C12H26O3S2/c1-2-12(9-13,10-14-5-3-7-16)11-15-6-4-8-17/h13,16-17H,2-11H2,1H3
InChIKeyYAYOLAWSLDLMOX-UHFFFAOYSA-N
MW282.47 g/mol
LogP2.05
Rot. Bonds12

About 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol

2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol (PubChem CID 71444026) has the molecular formula C12H26O3S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol.

Molecular Properties

Compound Name2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol
PubChem CID71444026
Molecular FormulaC12H26O3S2
Molecular Weight282.47 g/mol
Exact Mass282.13
IUPAC Name2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol
SMILESCCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C12H26O3S2/c1-2-12(9-13,10-14-5-3-7-16)11-15-6-4-8-17/h13,16-17H,2-11H2,1H3
InChIKeyYAYOLAWSLDLMOX-UHFFFAOYSA-N
XLogP2.05
TPSA38.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-Di-hydroxymethyl-3,3-dimethyl-butan-1-thiol
CID 19373362
2-t-Butyl-2-hydroxymethylpropan-1,3-dithiol
CID 19373398
2-Tert-butylpropane-1,3-diol;2-tert-butylpropane-1,3-dithiol
CID 20074783
2,2-Di-(hydroxymethyl)-butanethiol
CID 21217019
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;6-sulfanylidenehexanedithioic acid
CID 21801106
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;4-sulfanylidenebutanedithioic acid
CID 21801112
[2-(Hydroxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate
CID 21900545
2-Methyl-2-(2-sulfanylethyl)propane-1,3-diol
CID 53916130
2-(Hydroxymethyl)-2-[1,1,2-tris(sulfanyl)ethyl]propane-1,3-diol
CID 53988004
3-(1-Sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
CID 56984887
3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
CID 57023727
1-[2,2-Bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol
CID 57256412

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol?
The IUPAC name of 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol (CID 71444026) is 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol.
What is the SMILES notation for 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol?
The canonical SMILES for 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol is CCC(CO)(COCCCS)COCCCS.
What is the InChIKey of 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol?
The InChIKey is YAYOLAWSLDLMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S2/c1-2-12(9-13,10-14-5-3-7-16)11-15-6-4-8-17/h13,16-17H,2-11H2,1H3.
What are the key properties of 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol?
2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol has a molecular weight of 282.47 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-sulfanylpropoxymethyl)butan-1-ol is sourced from PubChem (CID 71444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).