1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid

C25H20OS — CID 88821671

IUPAC1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
SMILESO=C(S)c1ccc2c3c(cccc13)CC2.c1cc2c3c(cccc3c1)CC2
InChIInChI=1S/C13H10OS.C12H10/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-3,6-7H,4-5H2,(H,14,15);1-6H,7-8H2
InChIKeyYCTJJVSIILZOLO-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.95
Rot. Bonds1

About 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid

1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid (PubChem CID 88821671) has the molecular formula C25H20OS and a molecular weight of 368.50 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid.

Molecular Properties

Compound Name1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
PubChem CID88821671
Molecular FormulaC25H20OS
Molecular Weight368.50 g/mol
Exact Mass368.12
IUPAC Name1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
SMILESO=C(S)c1ccc2c3c(cccc13)CC2.c1cc2c3c(cccc3c1)CC2
InChIInChI=1S/C13H10OS.C12H10/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-3,6-7H,4-5H2,(H,14,15);1-6H,7-8H2
InChIKeyYCTJJVSIILZOLO-UHFFFAOYSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroacenaphthylene;perylene
CID 157201241
1,2-dihydroacenaphthylene
CID 161018660
(2-aminophenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 114939814
1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114938958
1-(1,2-dihydroacenaphthylen-5-yl)-N-naphthalen-1-ylethanimine
CID 71397092
cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
N,N-diethyl-1,2-dihydroacenaphthylene-5-carboxamide
CID 50849902
(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
CID 177492356
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385
(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 91678703
(2R)-1-(1,2-dihydroacenaphthylen-5-yl)-2-hydroxy-2-phenylethanone
CID 7053397
1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
CID 114939084

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid?
The IUPAC name of 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid (CID 88821671) is 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid.
What is the SMILES notation for 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid?
The canonical SMILES for 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid is O=C(S)c1ccc2c3c(cccc13)CC2.c1cc2c3c(cccc3c1)CC2.
What is the InChIKey of 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid?
The InChIKey is YCTJJVSIILZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS.C12H10/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-3,6-7H,4-5H2,(H,14,15);1-6H,7-8H2.
What are the key properties of 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid?
1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid has a molecular weight of 368.50 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid is sourced from PubChem (CID 88821671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).