3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one

C14H12OS — CID 139943395

IUPAC3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one
SMILESO=C1C=C(CC2CC2)C(=S)c2ccccc21
InChIInChI=1S/C14H12OS/c15-13-8-10(7-9-5-6-9)14(16)12-4-2-1-3-11(12)13/h1-4,8-9H,5-7H2
InChIKeyPYUDDJJPABOPEZ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.33
Rot. Bonds2

About 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one

3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one (PubChem CID 139943395) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one
PubChem CID139943395
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one
SMILESO=C1C=C(CC2CC2)C(=S)c2ccccc21
InChIInChI=1S/C14H12OS/c15-13-8-10(7-9-5-6-9)14(16)12-4-2-1-3-11(12)13/h1-4,8-9H,5-7H2
InChIKeyPYUDDJJPABOPEZ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one?
The IUPAC name of 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one (CID 139943395) is 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one?
The canonical SMILES for 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one is O=C1C=C(CC2CC2)C(=S)c2ccccc21.
What is the InChIKey of 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one?
The InChIKey is PYUDDJJPABOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-13-8-10(7-9-5-6-9)14(16)12-4-2-1-3-11(12)13/h1-4,8-9H,5-7H2.
What are the key properties of 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one?
3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one has a molecular weight of 228.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-sulfanylidenenaphthalen-1-one is sourced from PubChem (CID 139943395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).