1-phenylpropane-2-thione

C9H10S — CID 19915653

IUPAC1-phenylpropane-2-thione
SMILESCC(=S)Cc1ccccc1
InChIInChI=1S/C9H10S/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyVWRNGTRNWYKKJE-UHFFFAOYSA-N
MW150.25 g/mol
LogP2.62
Rot. Bonds2

About 1-phenylpropane-2-thione

1-phenylpropane-2-thione (PubChem CID 19915653) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 1-phenylpropane-2-thione.

Molecular Properties

Compound Name1-phenylpropane-2-thione
PubChem CID19915653
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name1-phenylpropane-2-thione
SMILESCC(=S)Cc1ccccc1
InChIInChI=1S/C9H10S/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyVWRNGTRNWYKKJE-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-phenylethanedithioic acid
CID 144720057
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N-(2-phenylethanethioyl)acetamide
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[(Z)-2-methylbut-2-enyl]benzene
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(3-chloro-2-methylprop-2-enyl)benzene
CID 71327936
(E)-1-phenylpropan-2-ylidenehydrazine
CID 15578189
N-benzylethanethioamide
CID 3598879
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
(E)-1-phenylbut-2-en-2-ol
CID 170790149
N'-acetyl-N,N'-dimethyl-2-phenylacetohydrazide
CID 15121331
1-(2-methylpropylselanyl)-2-phenylethanethione
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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropane-2-thione?
The IUPAC name of 1-phenylpropane-2-thione (CID 19915653) is 1-phenylpropane-2-thione.
What is the SMILES notation for 1-phenylpropane-2-thione?
The canonical SMILES for 1-phenylpropane-2-thione is CC(=S)Cc1ccccc1.
What is the InChIKey of 1-phenylpropane-2-thione?
The InChIKey is VWRNGTRNWYKKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-phenylpropane-2-thione?
1-phenylpropane-2-thione has a molecular weight of 150.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropane-2-thione is sourced from PubChem (CID 19915653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).