1-(3-methyltriphenylen-2-yl)ethanethiol

C21H18S — CID 174283544

IUPAC1-(3-methyltriphenylen-2-yl)ethanethiol
SMILESCc1cc2c3ccccc3c3ccccc3c2cc1C(C)S
InChIInChI=1S/C21H18S/c1-13-11-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21(20)12-19(13)14(2)22/h3-12,14,22H,1-2H3
InChIKeyYFRUVWKVPFXCCK-UHFFFAOYSA-N
MW302.44 g/mol
LogP6.45
Rot. Bonds1

About 1-(3-methyltriphenylen-2-yl)ethanethiol

1-(3-methyltriphenylen-2-yl)ethanethiol (PubChem CID 174283544) has the molecular formula C21H18S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3-methyltriphenylen-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-methyltriphenylen-2-yl)ethanethiol
PubChem CID174283544
Molecular FormulaC21H18S
Molecular Weight302.44 g/mol
Exact Mass302.11
IUPAC Name1-(3-methyltriphenylen-2-yl)ethanethiol
SMILESCc1cc2c3ccccc3c3ccccc3c2cc1C(C)S
InChIInChI=1S/C21H18S/c1-13-11-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21(20)12-19(13)14(2)22/h3-12,14,22H,1-2H3
InChIKeyYFRUVWKVPFXCCK-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriphenylen-2-yl)ethanethiol?
The IUPAC name of 1-(3-methyltriphenylen-2-yl)ethanethiol (CID 174283544) is 1-(3-methyltriphenylen-2-yl)ethanethiol.
What is the SMILES notation for 1-(3-methyltriphenylen-2-yl)ethanethiol?
The canonical SMILES for 1-(3-methyltriphenylen-2-yl)ethanethiol is Cc1cc2c3ccccc3c3ccccc3c2cc1C(C)S.
What is the InChIKey of 1-(3-methyltriphenylen-2-yl)ethanethiol?
The InChIKey is YFRUVWKVPFXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18S/c1-13-11-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21(20)12-19(13)14(2)22/h3-12,14,22H,1-2H3.
What are the key properties of 1-(3-methyltriphenylen-2-yl)ethanethiol?
1-(3-methyltriphenylen-2-yl)ethanethiol has a molecular weight of 302.44 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriphenylen-2-yl)ethanethiol is sourced from PubChem (CID 174283544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).