2-dodecylbenzenethiol

C18H30S — CID 14402092

IUPAC2-dodecylbenzenethiol
SMILESCCCCCCCCCCCCc1ccccc1S
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3
InChIKeyFVUOZJZPCSPJER-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.44
Rot. Bonds11

About 2-dodecylbenzenethiol

2-dodecylbenzenethiol (PubChem CID 14402092) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 2-dodecylbenzenethiol.

Molecular Properties

Compound Name2-dodecylbenzenethiol
PubChem CID14402092
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name2-dodecylbenzenethiol
SMILESCCCCCCCCCCCCc1ccccc1S
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3
InChIKeyFVUOZJZPCSPJER-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Thiocresol
CID 8712
4-Methylbenzenethiol
CID 7811
Sodium Dodecylbenzenesulfonate
CID 23662403
Pentadecylbenzene
CID 16476
Dodecylbenzene
CID 31237
2,6-Dimethylthiophenol
CID 61045
1-Phenylethanethiol
CID 141850
3-Thiocresol
CID 7930
Undecylbenzene
CID 23194
Tridecylbenzene
CID 31238
2,5-Xylenethiol
CID 77615
4-Tert-Butylbenzenethiol
CID 75454

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenethiol?
The IUPAC name of 2-dodecylbenzenethiol (CID 14402092) is 2-dodecylbenzenethiol.
What is the SMILES notation for 2-dodecylbenzenethiol?
The canonical SMILES for 2-dodecylbenzenethiol is CCCCCCCCCCCCc1ccccc1S.
What is the InChIKey of 2-dodecylbenzenethiol?
The InChIKey is FVUOZJZPCSPJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3.
What are the key properties of 2-dodecylbenzenethiol?
2-dodecylbenzenethiol has a molecular weight of 278.50 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenethiol is sourced from PubChem (CID 14402092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).