benzenecarbodithioic acid;methane

C8H10S2 — CID 174693239

IUPACbenzenecarbodithioic acid;methane
SMILESC.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.CH4/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H4
InChIKeyWFYPHFUHDVFAOW-UHFFFAOYSA-N
MW170.30 g/mol
LogP2.93
Rot. Bonds1

About benzenecarbodithioic acid;methane

benzenecarbodithioic acid;methane (PubChem CID 174693239) has the molecular formula C8H10S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is benzenecarbodithioic acid;methane.

Molecular Properties

Compound Namebenzenecarbodithioic acid;methane
PubChem CID174693239
Molecular FormulaC8H10S2
Molecular Weight170.30 g/mol
Exact Mass170.02
IUPAC Namebenzenecarbodithioic acid;methane
SMILESC.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.CH4/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H4
InChIKeyWFYPHFUHDVFAOW-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 52.93
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'}

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Related Compounds

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benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
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phenyl(sulfanylidene)methaneselenolate
CID 101182419
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CID 87087528
1,3-diphenylpropane-1,3-dithione
CID 23346868
CID 12505640
CID 12505640
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
sodium;benzenecarbodithioate;hydrate
CID 141096232
cyclodecapentaenecarboxylic acid;methane
CID 162272407
copper;carbamodithioic acid;methanidylbenzene
CID 170347539

Frequently Asked Questions

What is the IUPAC name of benzenecarbodithioic acid;methane?
The IUPAC name of benzenecarbodithioic acid;methane (CID 174693239) is benzenecarbodithioic acid;methane.
What is the SMILES notation for benzenecarbodithioic acid;methane?
The canonical SMILES for benzenecarbodithioic acid;methane is C.S=C(S)c1ccccc1.
What is the InChIKey of benzenecarbodithioic acid;methane?
The InChIKey is WFYPHFUHDVFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S2.CH4/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H4.
What are the key properties of benzenecarbodithioic acid;methane?
benzenecarbodithioic acid;methane has a molecular weight of 170.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbodithioic acid;methane is sourced from PubChem (CID 174693239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).