1-phenylsulfanyldodecan-2-ol

C18H30OS — CID 12593919

IUPAC1-phenylsulfanyldodecan-2-ol
SMILESCCCCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-10-13-17(19)16-20-18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,2-8,10,13,16H2,1H3
InChIKeySHCUJYDZNQKIKS-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.67
Rot. Bonds12

About 1-phenylsulfanyldodecan-2-ol

1-phenylsulfanyldodecan-2-ol (PubChem CID 12593919) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 1-phenylsulfanyldodecan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanyldodecan-2-ol
PubChem CID12593919
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name1-phenylsulfanyldodecan-2-ol
SMILESCCCCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-10-13-17(19)16-20-18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,2-8,10,13,16H2,1H3
InChIKeySHCUJYDZNQKIKS-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-phenylsulfanyldodecan-2-ol?
The IUPAC name of 1-phenylsulfanyldodecan-2-ol (CID 12593919) is 1-phenylsulfanyldodecan-2-ol.
What is the SMILES notation for 1-phenylsulfanyldodecan-2-ol?
The canonical SMILES for 1-phenylsulfanyldodecan-2-ol is CCCCCCCCCCC(O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanyldodecan-2-ol?
The InChIKey is SHCUJYDZNQKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-10-13-17(19)16-20-18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,2-8,10,13,16H2,1H3.
What are the key properties of 1-phenylsulfanyldodecan-2-ol?
1-phenylsulfanyldodecan-2-ol has a molecular weight of 294.50 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyldodecan-2-ol is sourced from PubChem (CID 12593919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).