3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol

C10H22O2S — CID 126500863

IUPAC3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol
SMILESCC(C)(C)CCCSCC(O)CO
InChIInChI=1S/C10H22O2S/c1-10(2,3)5-4-6-13-8-9(12)7-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMJANXFHOTSTSHG-UHFFFAOYSA-N
MW206.35 g/mol
LogP1.90
Rot. Bonds6

About 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol

3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol (PubChem CID 126500863) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol
PubChem CID126500863
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol
SMILESCC(C)(C)CCCSCC(O)CO
InChIInChI=1S/C10H22O2S/c1-10(2,3)5-4-6-13-8-9(12)7-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMJANXFHOTSTSHG-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol (CID 126500863) is 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol is CC(C)(C)CCCSCC(O)CO.
What is the InChIKey of 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol?
The InChIKey is MJANXFHOTSTSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-10(2,3)5-4-6-13-8-9(12)7-11/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol?
3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol has a molecular weight of 206.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 126500863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).