benzenethiol;2-sulfanylethanethioic S-acid

C8H10OS3 — CID 87478474

IUPACbenzenethiol;2-sulfanylethanethioic S-acid
SMILESO=C(S)CS.Sc1ccccc1
InChIInChI=1S/C6H6S.C2H4OS2/c7-6-4-2-1-3-5-6;3-2(5)1-4/h1-5,7H;4H,1H2,(H,3,5)
InChIKeyIGNFBPKWCZXOMC-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.35
Rot. Bonds1

About benzenethiol;2-sulfanylethanethioic S-acid

benzenethiol;2-sulfanylethanethioic S-acid (PubChem CID 87478474) has the molecular formula C8H10OS3 and a molecular weight of 218.37 g/mol. Its IUPAC name is benzenethiol;2-sulfanylethanethioic S-acid.

Molecular Properties

Compound Namebenzenethiol;2-sulfanylethanethioic S-acid
PubChem CID87478474
Molecular FormulaC8H10OS3
Molecular Weight218.37 g/mol
Exact Mass217.99
IUPAC Namebenzenethiol;2-sulfanylethanethioic S-acid
SMILESO=C(S)CS.Sc1ccccc1
InChIInChI=1S/C6H6S.C2H4OS2/c7-6-4-2-1-3-5-6;3-2(5)1-4/h1-5,7H;4H,1H2,(H,3,5)
InChIKeyIGNFBPKWCZXOMC-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzenethiol;hexanedioic acid
CID 70583090
benzenethiol;palladium
CID 174858615
potassium benzenethiol
CID 21480154
CID 175237801
CID 175237801
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
benzenethiol;dioxotitanium
CID 174468726
benzenethiol;sulfur dioxide
CID 67056260
magnesium;benzenethiol;hydride
CID 173349769
potassium;benzenethiol;hydride
CID 173102690
benzenethiol;3,3,3-trifluoropropanamide
CID 70289344
benzenethiol;methanamine
CID 174416805
benzenethiol;butane;hydrate
CID 174869376

Frequently Asked Questions

What is the IUPAC name of benzenethiol;2-sulfanylethanethioic S-acid?
The IUPAC name of benzenethiol;2-sulfanylethanethioic S-acid (CID 87478474) is benzenethiol;2-sulfanylethanethioic S-acid.
What is the SMILES notation for benzenethiol;2-sulfanylethanethioic S-acid?
The canonical SMILES for benzenethiol;2-sulfanylethanethioic S-acid is O=C(S)CS.Sc1ccccc1.
What is the InChIKey of benzenethiol;2-sulfanylethanethioic S-acid?
The InChIKey is IGNFBPKWCZXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C2H4OS2/c7-6-4-2-1-3-5-6;3-2(5)1-4/h1-5,7H;4H,1H2,(H,3,5).
What are the key properties of benzenethiol;2-sulfanylethanethioic S-acid?
benzenethiol;2-sulfanylethanethioic S-acid has a molecular weight of 218.37 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;2-sulfanylethanethioic S-acid is sourced from PubChem (CID 87478474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).