2-dodecylsulfanylethanethiol

C14H30S2 — CID 19846581

IUPAC2-dodecylsulfanylethanethiol
SMILESCCCCCCCCCCCCSCCS
InChIInChI=1S/C14H30S2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3
InChIKeyLANQZLUCUURACA-UHFFFAOYSA-N
MW262.53 g/mol
LogP5.57
Rot. Bonds13

About 2-dodecylsulfanylethanethiol

2-dodecylsulfanylethanethiol (PubChem CID 19846581) has the molecular formula C14H30S2 and a molecular weight of 262.53 g/mol. Its IUPAC name is 2-dodecylsulfanylethanethiol.

Molecular Properties

Compound Name2-dodecylsulfanylethanethiol
PubChem CID19846581
Molecular FormulaC14H30S2
Molecular Weight262.53 g/mol
Exact Mass262.18
IUPAC Name2-dodecylsulfanylethanethiol
SMILESCCCCCCCCCCCCSCCS
InChIInChI=1S/C14H30S2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3
InChIKeyLANQZLUCUURACA-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanylethanethiol?
The IUPAC name of 2-dodecylsulfanylethanethiol (CID 19846581) is 2-dodecylsulfanylethanethiol.
What is the SMILES notation for 2-dodecylsulfanylethanethiol?
The canonical SMILES for 2-dodecylsulfanylethanethiol is CCCCCCCCCCCCSCCS.
What is the InChIKey of 2-dodecylsulfanylethanethiol?
The InChIKey is LANQZLUCUURACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3.
What are the key properties of 2-dodecylsulfanylethanethiol?
2-dodecylsulfanylethanethiol has a molecular weight of 262.53 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanylethanethiol is sourced from PubChem (CID 19846581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).