2-dodecylthiane

C17H34S — CID 14420052

IUPAC2-dodecylthiane
SMILESCCCCCCCCCCCCC1CCCCS1
InChIInChI=1S/C17H34S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h17H,2-16H2,1H3
InChIKeyLMEQRBNFGDTNRK-UHFFFAOYSA-N
MW270.53 g/mol
LogP6.58
Rot. Bonds11

About 2-dodecylthiane

2-dodecylthiane (PubChem CID 14420052) has the molecular formula C17H34S and a molecular weight of 270.53 g/mol. Its IUPAC name is 2-dodecylthiane.

Molecular Properties

Compound Name2-dodecylthiane
PubChem CID14420052
Molecular FormulaC17H34S
Molecular Weight270.53 g/mol
Exact Mass270.24
IUPAC Name2-dodecylthiane
SMILESCCCCCCCCCCCCC1CCCCS1
InChIInChI=1S/C17H34S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h17H,2-16H2,1H3
InChIKeyLMEQRBNFGDTNRK-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylthiane?
The IUPAC name of 2-dodecylthiane (CID 14420052) is 2-dodecylthiane.
What is the SMILES notation for 2-dodecylthiane?
The canonical SMILES for 2-dodecylthiane is CCCCCCCCCCCCC1CCCCS1.
What is the InChIKey of 2-dodecylthiane?
The InChIKey is LMEQRBNFGDTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h17H,2-16H2,1H3.
What are the key properties of 2-dodecylthiane?
2-dodecylthiane has a molecular weight of 270.53 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylthiane is sourced from PubChem (CID 14420052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).