5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one

C17H16OS — CID 177465331

IUPAC5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one
SMILESC/C(S)=C/c1c2c(c3ccccc3c1C)C(=O)CC2
InChIInChI=1S/C17H16OS/c1-10(19)9-15-11(2)12-5-3-4-6-13(12)17-14(15)7-8-16(17)18/h3-6,9,19H,7-8H2,1-2H3/b10-9-
InChIKeyZFJPWCIRNRDRFC-KTKRTIGZSA-N
MW268.38 g/mol
LogP4.57
Rot. Bonds1

About 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one

5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one (PubChem CID 177465331) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one
PubChem CID177465331
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one
SMILESC/C(S)=C/c1c2c(c3ccccc3c1C)C(=O)CC2
InChIInChI=1S/C17H16OS/c1-10(19)9-15-11(2)12-5-3-4-6-13(12)17-14(15)7-8-16(17)18/h3-6,9,19H,7-8H2,1-2H3/b10-9-
InChIKeyZFJPWCIRNRDRFC-KTKRTIGZSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 122401846
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CID 59561091
2H-cyclobuta[l]phenanthren-1-one
CID 10398472
1,2,6,7-tetrahydroindeno[7,6-g]indene-3,8-dione
CID 118516621
9-methyl-2,3-dihydro-1H-phenanthren-4-one
CID 24975203
9-ethenyl-10-methylphenanthrene
CID 123648763
(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate
CID 15415844
argon;bis(9,10-dimethyl-1,2,3,4-tetrahydroanthracene);ethane
CID 165047463
9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione
CID 11134566
2-[(E)-2-(5,6,7,8-tetramethylnaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 140570180
(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 143782710
7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
CID 20825162

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one?
The IUPAC name of 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one (CID 177465331) is 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one.
What is the SMILES notation for 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one?
The canonical SMILES for 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one is C/C(S)=C/c1c2c(c3ccccc3c1C)C(=O)CC2.
What is the InChIKey of 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one?
The InChIKey is ZFJPWCIRNRDRFC-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H16OS/c1-10(19)9-15-11(2)12-5-3-4-6-13(12)17-14(15)7-8-16(17)18/h3-6,9,19H,7-8H2,1-2H3/b10-9-.
What are the key properties of 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one?
5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one has a molecular weight of 268.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(Z)-2-sulfanylprop-1-enyl]-2,3-dihydrocyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 177465331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).