phenanthren-1-ylmethanethiol

C15H12S — CID 57464699

IUPACphenanthren-1-ylmethanethiol
SMILESSCc1cccc2c1ccc1ccccc12
InChIInChI=1S/C15H12S/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2
InChIKeyIDDYOGGGMRQXIW-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.42
Rot. Bonds1

About phenanthren-1-ylmethanethiol

phenanthren-1-ylmethanethiol (PubChem CID 57464699) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is phenanthren-1-ylmethanethiol.

Molecular Properties

Compound Namephenanthren-1-ylmethanethiol
PubChem CID57464699
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Namephenanthren-1-ylmethanethiol
SMILESSCc1cccc2c1ccc1ccccc12
InChIInChI=1S/C15H12S/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2
InChIKeyIDDYOGGGMRQXIW-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

chrysene;iron
CID 157379031
2-chrysen-1-ylethanol
CID 87369772
ethene;picene
CID 175286520
CID 141440923
CID 141440923
1,4-dioxane;phenanthren-1-ylmethanol
CID 174807196
phenanthrene;pyrene;triphenylene
CID 162115949
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
benzo[c]phenanthrene;chrysene
CID 161372898
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
N-(2-phenanthren-1-ylethyl)-N-propan-2-ylpropan-2-amine
CID 161498430

Frequently Asked Questions

What is the IUPAC name of phenanthren-1-ylmethanethiol?
The IUPAC name of phenanthren-1-ylmethanethiol (CID 57464699) is phenanthren-1-ylmethanethiol.
What is the SMILES notation for phenanthren-1-ylmethanethiol?
The canonical SMILES for phenanthren-1-ylmethanethiol is SCc1cccc2c1ccc1ccccc12.
What is the InChIKey of phenanthren-1-ylmethanethiol?
The InChIKey is IDDYOGGGMRQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2.
What are the key properties of phenanthren-1-ylmethanethiol?
phenanthren-1-ylmethanethiol has a molecular weight of 224.33 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-1-ylmethanethiol is sourced from PubChem (CID 57464699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).