S-(benzenesulfonyl) butanethioate

C10H12O3S2 — CID 174640260

IUPACS-(benzenesulfonyl) butanethioate
SMILESCCCC(=O)SS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S2/c1-2-6-10(11)14-15(12,13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyWSVOMHDZNRUWLF-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.44
Rot. Bonds4

About S-(benzenesulfonyl) butanethioate

S-(benzenesulfonyl) butanethioate (PubChem CID 174640260) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is S-(benzenesulfonyl) butanethioate.

Molecular Properties

Compound NameS-(benzenesulfonyl) butanethioate
PubChem CID174640260
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC NameS-(benzenesulfonyl) butanethioate
SMILESCCCC(=O)SS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S2/c1-2-6-10(11)14-15(12,13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyWSVOMHDZNRUWLF-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;nonane
CID 158294552
N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
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benzenesulfonic acid;propanoic acid
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benzenesulfonic acid;butan-1-ol
CID 174774031
benzenesulfonic acid;octan-1-amine
CID 174942315
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
sodium;benzenesulfonic acid;nonanoate
CID 175280756
benzenesulfonic acid;sulfo hexanoate
CID 88733757
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
benzenesulfonyl docosanoate
CID 140514307
sodium;benzenesulfonic acid;hexadecane
CID 155229592
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404

Frequently Asked Questions

What is the IUPAC name of S-(benzenesulfonyl) butanethioate?
The IUPAC name of S-(benzenesulfonyl) butanethioate (CID 174640260) is S-(benzenesulfonyl) butanethioate.
What is the SMILES notation for S-(benzenesulfonyl) butanethioate?
The canonical SMILES for S-(benzenesulfonyl) butanethioate is CCCC(=O)SS(=O)(=O)c1ccccc1.
What is the InChIKey of S-(benzenesulfonyl) butanethioate?
The InChIKey is WSVOMHDZNRUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-2-6-10(11)14-15(12,13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of S-(benzenesulfonyl) butanethioate?
S-(benzenesulfonyl) butanethioate has a molecular weight of 244.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(benzenesulfonyl) butanethioate is sourced from PubChem (CID 174640260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).