2-prop-1-ynylbenzenecarbodithioic acid

C10H8S2 — CID 151499790

IUPAC2-prop-1-ynylbenzenecarbodithioic acid
SMILESCC#Cc1ccccc1C(=S)S
InChIInChI=1S/C10H8S2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,1H3,(H,11,12)
InChIKeyPQEHAIJMJUQFMX-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.66
Rot. Bonds1

About 2-prop-1-ynylbenzenecarbodithioic acid

2-prop-1-ynylbenzenecarbodithioic acid (PubChem CID 151499790) has the molecular formula C10H8S2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-prop-1-ynylbenzenecarbodithioic acid.

Molecular Properties

Compound Name2-prop-1-ynylbenzenecarbodithioic acid
PubChem CID151499790
Molecular FormulaC10H8S2
Molecular Weight192.31 g/mol
Exact Mass192.01
IUPAC Name2-prop-1-ynylbenzenecarbodithioic acid
SMILESCC#Cc1ccccc1C(=S)S
InChIInChI=1S/C10H8S2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,1H3,(H,11,12)
InChIKeyPQEHAIJMJUQFMX-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynylbenzenecarbodithioic acid?
The IUPAC name of 2-prop-1-ynylbenzenecarbodithioic acid (CID 151499790) is 2-prop-1-ynylbenzenecarbodithioic acid.
What is the SMILES notation for 2-prop-1-ynylbenzenecarbodithioic acid?
The canonical SMILES for 2-prop-1-ynylbenzenecarbodithioic acid is CC#Cc1ccccc1C(=S)S.
What is the InChIKey of 2-prop-1-ynylbenzenecarbodithioic acid?
The InChIKey is PQEHAIJMJUQFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8S2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,1H3,(H,11,12).
What are the key properties of 2-prop-1-ynylbenzenecarbodithioic acid?
2-prop-1-ynylbenzenecarbodithioic acid has a molecular weight of 192.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylbenzenecarbodithioic acid is sourced from PubChem (CID 151499790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).