2,2-dichloroundecane-1-thiol

C11H22Cl2S — CID 151892851

IUPAC2,2-dichloroundecane-1-thiol
SMILESCCCCCCCCCC(Cl)(Cl)CS
InChIInChI=1S/C11H22Cl2S/c1-2-3-4-5-6-7-8-9-11(12,13)10-14/h14H,2-10H2,1H3
InChIKeySRCFGIHYAJRARF-UHFFFAOYSA-N
MW257.27 g/mol
LogP5.23
Rot. Bonds9

About 2,2-dichloroundecane-1-thiol

2,2-dichloroundecane-1-thiol (PubChem CID 151892851) has the molecular formula C11H22Cl2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2,2-dichloroundecane-1-thiol.

Molecular Properties

Compound Name2,2-dichloroundecane-1-thiol
PubChem CID151892851
Molecular FormulaC11H22Cl2S
Molecular Weight257.27 g/mol
Exact Mass256.08
IUPAC Name2,2-dichloroundecane-1-thiol
SMILESCCCCCCCCCC(Cl)(Cl)CS
InChIInChI=1S/C11H22Cl2S/c1-2-3-4-5-6-7-8-9-11(12,13)10-14/h14H,2-10H2,1H3
InChIKeySRCFGIHYAJRARF-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.27
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroundecane-1-thiol?
The IUPAC name of 2,2-dichloroundecane-1-thiol (CID 151892851) is 2,2-dichloroundecane-1-thiol.
What is the SMILES notation for 2,2-dichloroundecane-1-thiol?
The canonical SMILES for 2,2-dichloroundecane-1-thiol is CCCCCCCCCC(Cl)(Cl)CS.
What is the InChIKey of 2,2-dichloroundecane-1-thiol?
The InChIKey is SRCFGIHYAJRARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22Cl2S/c1-2-3-4-5-6-7-8-9-11(12,13)10-14/h14H,2-10H2,1H3.
What are the key properties of 2,2-dichloroundecane-1-thiol?
2,2-dichloroundecane-1-thiol has a molecular weight of 257.27 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroundecane-1-thiol is sourced from PubChem (CID 151892851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).