3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol

C8H18OS2 — CID 19373398

IUPAC3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol
SMILESCC(C)(C)C(CO)(CS)CS
InChIInChI=1S/C8H18OS2/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3
InChIKeyLKIBPIZJLCVEPU-UHFFFAOYSA-N
MW194.36 g/mol
LogP1.87
Rot. Bonds3

About 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol

3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol (PubChem CID 19373398) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol
PubChem CID19373398
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol
SMILESCC(C)(C)C(CO)(CS)CS
InChIInChI=1S/C8H18OS2/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3
InChIKeyLKIBPIZJLCVEPU-UHFFFAOYSA-N
XLogP1.87
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(sulfanylmethyl)butan-1-ol
CID 13353283
2,3-Dimethyl-2-(sulfanylmethyl)butan-1-ol
CID 13353284
2-Tert-butyl-2-(methoxymethyl)propane-1,3-dithiol
CID 17768337
2-Hydroxymethyl-2-n-propylpropan-1,3-dithiol
CID 19373302
2,2-Di-hydroxymethyl-3,3-dimethyl-butan-1-thiol
CID 19373362
3,3-Dimethyl-2-mercaptomethylbutan-1-ol
CID 19990620
2-Tert-butylpropane-1,3-diol;2-tert-butylpropane-1,3-dithiol
CID 20074783
2,2-Di-hydroxymethyl-3-methyl-butan-1-thiol
CID 20075566
2,2-Dimethyl-3,4-bis(sulfanyl)butan-1-ol
CID 20365730
2,2-Bis(sulfanylmethyl)butan-1-ol
CID 21217021
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;4-sulfanylidenebutanedithioic acid
CID 21801112
2-i-Butyl-2-hydroxymethylpropan-1,3-dithiol
CID 23172590

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol?
The IUPAC name of 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol (CID 19373398) is 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol is CC(C)(C)C(CO)(CS)CS.
What is the InChIKey of 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol?
The InChIKey is LKIBPIZJLCVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3.
What are the key properties of 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol?
3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol has a molecular weight of 194.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,2-bis(sulfanylmethyl)butan-1-ol is sourced from PubChem (CID 19373398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).