2-chloro-1-methylsulfanyltetradecane

C15H31ClS — CID 14174949

IUPAC2-chloro-1-methylsulfanyltetradecane
SMILESCCCCCCCCCCCCC(Cl)CSC
InChIInChI=1S/C15H31ClS/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17-2/h15H,3-14H2,1-2H3
InChIKeyTYNAJRDHLNUYBS-UHFFFAOYSA-N
MW278.93 g/mol
LogP6.27
Rot. Bonds13

About 2-chloro-1-methylsulfanyltetradecane

2-chloro-1-methylsulfanyltetradecane (PubChem CID 14174949) has the molecular formula C15H31ClS and a molecular weight of 278.93 g/mol. Its IUPAC name is 2-chloro-1-methylsulfanyltetradecane.

Molecular Properties

Compound Name2-chloro-1-methylsulfanyltetradecane
PubChem CID14174949
Molecular FormulaC15H31ClS
Molecular Weight278.93 g/mol
Exact Mass278.18
IUPAC Name2-chloro-1-methylsulfanyltetradecane
SMILESCCCCCCCCCCCCC(Cl)CSC
InChIInChI=1S/C15H31ClS/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17-2/h15H,3-14H2,1-2H3
InChIKeyTYNAJRDHLNUYBS-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.93
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methylsulfanyltetradecane?
The IUPAC name of 2-chloro-1-methylsulfanyltetradecane (CID 14174949) is 2-chloro-1-methylsulfanyltetradecane.
What is the SMILES notation for 2-chloro-1-methylsulfanyltetradecane?
The canonical SMILES for 2-chloro-1-methylsulfanyltetradecane is CCCCCCCCCCCCC(Cl)CSC.
What is the InChIKey of 2-chloro-1-methylsulfanyltetradecane?
The InChIKey is TYNAJRDHLNUYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClS/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17-2/h15H,3-14H2,1-2H3.
What are the key properties of 2-chloro-1-methylsulfanyltetradecane?
2-chloro-1-methylsulfanyltetradecane has a molecular weight of 278.93 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methylsulfanyltetradecane is sourced from PubChem (CID 14174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).