CID 45276953

C15H17S — CID 45276953

IUPAC—
SMILESCC(C)(C)Sc1ccc([C]2[CH][CH][CH][CH]2)cc1
InChIInChI=1S/C15H17S/c1-15(2,3)16-14-10-8-13(9-11-14)12-6-4-5-7-12/h4-11H,1-3H3
InChIKeyVVJQMZFBKJOAQZ-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.33
Rot. Bonds2

About CID 45276953

CID 45276953 (PubChem CID 45276953) has the molecular formula C15H17S and a molecular weight of 229.37 g/mol.

Molecular Properties

Compound NameCID 45276953
PubChem CID45276953
Molecular FormulaC15H17S
Molecular Weight229.37 g/mol
Exact Mass229.11
IUPAC Name—
SMILESCC(C)(C)Sc1ccc([C]2[CH][CH][CH][CH]2)cc1
InChIInChI=1S/C15H17S/c1-15(2,3)16-14-10-8-13(9-11-14)12-6-4-5-7-12/h4-11H,1-3H3
InChIKeyVVJQMZFBKJOAQZ-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 45276953?
The IUPAC name of CID 45276953 (CID 45276953) is not available.
What is the SMILES notation for CID 45276953?
The canonical SMILES for CID 45276953 is CC(C)(C)Sc1ccc([C]2[CH][CH][CH][CH]2)cc1.
What is the InChIKey of CID 45276953?
The InChIKey is VVJQMZFBKJOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17S/c1-15(2,3)16-14-10-8-13(9-11-14)12-6-4-5-7-12/h4-11H,1-3H3.
What are the key properties of CID 45276953?
CID 45276953 has a molecular weight of 229.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45276953 is sourced from PubChem (CID 45276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).