6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol

C12H26OS — CID 24976738

IUPAC6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol
SMILESCC(C)(C)SCCCC(O)C(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)10(13)8-7-9-14-12(4,5)6/h10,13H,7-9H2,1-6H3
InChIKeyAOBVGDPXQPGXQP-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.71
Rot. Bonds4

About 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol

6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol (PubChem CID 24976738) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol.

Molecular Properties

Compound Name6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol
PubChem CID24976738
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol
SMILESCC(C)(C)SCCCC(O)C(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)10(13)8-7-9-14-12(4,5)6/h10,13H,7-9H2,1-6H3
InChIKeyAOBVGDPXQPGXQP-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol?
The IUPAC name of 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol (CID 24976738) is 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol.
What is the SMILES notation for 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol?
The canonical SMILES for 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol is CC(C)(C)SCCCC(O)C(C)(C)C.
What is the InChIKey of 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol?
The InChIKey is AOBVGDPXQPGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-11(2,3)10(13)8-7-9-14-12(4,5)6/h10,13H,7-9H2,1-6H3.
What are the key properties of 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol?
6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol has a molecular weight of 218.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-2,2-dimethylhexan-3-ol is sourced from PubChem (CID 24976738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).