3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol

C10H22O2S — CID 89219680

IUPAC3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol
SMILESCCC(CCO)C(C)(C)CCSO
InChIInChI=1S/C10H22O2S/c1-4-9(5-7-11)10(2,3)6-8-13-12/h9,11-12H,4-8H2,1-3H3
InChIKeyDTNWPBOEBFFYNX-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.02
Rot. Bonds7

About 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol

3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol (PubChem CID 89219680) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol.

Molecular Properties

Compound Name3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol
PubChem CID89219680
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol
SMILESCCC(CCO)C(C)(C)CCSO
InChIInChI=1S/C10H22O2S/c1-4-9(5-7-11)10(2,3)6-8-13-12/h9,11-12H,4-8H2,1-3H3
InChIKeyDTNWPBOEBFFYNX-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol?
The IUPAC name of 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol (CID 89219680) is 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol.
What is the SMILES notation for 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol?
The canonical SMILES for 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol is CCC(CCO)C(C)(C)CCSO.
What is the InChIKey of 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol?
The InChIKey is DTNWPBOEBFFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-4-9(5-7-11)10(2,3)6-8-13-12/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol?
3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol has a molecular weight of 206.35 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxysulfanyl-4,4-dimethylhexan-1-ol is sourced from PubChem (CID 89219680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).