1,2-dihydroacenaphthylen-5-ylmethanethiol

C13H12S — CID 4002938

IUPAC1,2-dihydroacenaphthylen-5-ylmethanethiol
SMILESSCc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C13H12S/c14-8-11-7-6-10-5-4-9-2-1-3-12(11)13(9)10/h1-3,6-7,14H,4-5,8H2
InChIKeyBKRBXEASZKJRKP-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.37
Rot. Bonds1

About 1,2-dihydroacenaphthylen-5-ylmethanethiol

1,2-dihydroacenaphthylen-5-ylmethanethiol (PubChem CID 4002938) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-ylmethanethiol.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-ylmethanethiol
PubChem CID4002938
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name1,2-dihydroacenaphthylen-5-ylmethanethiol
SMILESSCc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C13H12S/c14-8-11-7-6-10-5-4-9-2-1-3-12(11)13(9)10/h1-3,6-7,14H,4-5,8H2
InChIKeyBKRBXEASZKJRKP-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-5-ylmethanethiol?
The IUPAC name of 1,2-dihydroacenaphthylen-5-ylmethanethiol (CID 4002938) is 1,2-dihydroacenaphthylen-5-ylmethanethiol.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-ylmethanethiol?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-ylmethanethiol is SCc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-ylmethanethiol?
The InChIKey is BKRBXEASZKJRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c14-8-11-7-6-10-5-4-9-2-1-3-12(11)13(9)10/h1-3,6-7,14H,4-5,8H2.
What are the key properties of 1,2-dihydroacenaphthylen-5-ylmethanethiol?
1,2-dihydroacenaphthylen-5-ylmethanethiol has a molecular weight of 200.31 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-ylmethanethiol is sourced from PubChem (CID 4002938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).