3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol

C10H22OS2 — CID 134415804

IUPAC3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol
SMILESCC(C)(S)CCOC(C)(C)CCS
InChIInChI=1S/C10H22OS2/c1-9(2,6-8-12)11-7-5-10(3,4)13/h12-13H,5-8H2,1-4H3
InChIKeyJEFLHEZYWNSJBY-UHFFFAOYSA-N
MW222.42 g/mol
LogP3.20
Rot. Bonds6

About 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol

3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol (PubChem CID 134415804) has the molecular formula C10H22OS2 and a molecular weight of 222.42 g/mol. Its IUPAC name is 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol.

Molecular Properties

Compound Name3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol
PubChem CID134415804
Molecular FormulaC10H22OS2
Molecular Weight222.42 g/mol
Exact Mass222.11
IUPAC Name3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol
SMILESCC(C)(S)CCOC(C)(C)CCS
InChIInChI=1S/C10H22OS2/c1-9(2,6-8-12)11-7-5-10(3,4)13/h12-13H,5-8H2,1-4H3
InChIKeyJEFLHEZYWNSJBY-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanethiol
CID 155178401
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol
CID 170100105
3-(2-bromoethoxy)-1-(1-bromo-2-methylpropan-2-yl)oxy-3-methylbutane
CID 138501579
4-ethoxy-2-methylbutane-2-thiol
CID 11643948
3,3,4,4-tetramethyl-1-(2-methylbutan-2-yloxy)pentane
CID 90932083
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
5-methyl-5-[3-methyl-3-(4-sulfanylbut-3-enoxy)butoxy]hex-1-ene-1-thiol
CID 134558063
2,2,3,3,4,4-hexamethyl-1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyhexane
CID 90873357
3-methoxy-3-methyl-1-(2-methyl-4-methylsulfonylbutan-2-yl)oxybutane
CID 167212382
2-(3,3-dimethylbutoxy)-2-methylpropan-1-ol
CID 123870350

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol?
The IUPAC name of 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol (CID 134415804) is 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol.
What is the SMILES notation for 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol?
The canonical SMILES for 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol is CC(C)(S)CCOC(C)(C)CCS.
What is the InChIKey of 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol?
The InChIKey is JEFLHEZYWNSJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS2/c1-9(2,6-8-12)11-7-5-10(3,4)13/h12-13H,5-8H2,1-4H3.
What are the key properties of 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol?
3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol has a molecular weight of 222.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol is sourced from PubChem (CID 134415804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).