1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde

C16H18S — CID 166985109

IUPAC1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
SMILESS=CC12CC3CC1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C16H18S/c17-11-16-8-12-6-14(16)9-15(7-12,10-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2
InChIKeyMRMPECPTPZBXKV-UHFFFAOYSA-N
MW242.39 g/mol
LogP4.13
Rot. Bonds2

About 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde

1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde (PubChem CID 166985109) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde.

Molecular Properties

Compound Name1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
PubChem CID166985109
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
SMILESS=CC12CC3CC1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C16H18S/c17-11-16-8-12-6-14(16)9-15(7-12,10-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2
InChIKeyMRMPECPTPZBXKV-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde?
The IUPAC name of 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde (CID 166985109) is 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde.
What is the SMILES notation for 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde?
The canonical SMILES for 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde is S=CC12CC3CC1CC(c1ccccc1)(C3)C2.
What is the InChIKey of 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde?
The InChIKey is MRMPECPTPZBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c17-11-16-8-12-6-14(16)9-15(7-12,10-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2.
What are the key properties of 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde?
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde has a molecular weight of 242.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde is sourced from PubChem (CID 166985109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).