ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone

C10H13NOS2 — CID 11138878

IUPACethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone
SMILESCCSC(=O)SCCc1ccccn1
InChIInChI=1S/C10H13NOS2/c1-2-13-10(12)14-8-6-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3
InChIKeyVLNGUESONZWUAY-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.23
Rot. Bonds4

About ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone

ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone (PubChem CID 11138878) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone.

Molecular Properties

Compound Nameethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone
PubChem CID11138878
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Nameethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone
SMILESCCSC(=O)SCCc1ccccn1
InChIInChI=1S/C10H13NOS2/c1-2-13-10(12)14-8-6-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3
InChIKeyVLNGUESONZWUAY-UHFFFAOYSA-N
XLogP3.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
acetic acid;2-propylpyridine;hydrobromide
CID 70094168
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid
CID 2854786
ethane;2-ethylpyridine;propan-2-one
CID 91062133
acetic acid;2-ethylpyridine
CID 70072313
4-ethyl-1-pyridin-2-ylhexan-3-one
CID 105117455
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
2-(2-pyridin-2-ylethylsulfanyl)aniline
CID 12029846
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
CID 58756663

Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone?
The IUPAC name of ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone (CID 11138878) is ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone.
What is the SMILES notation for ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone?
The canonical SMILES for ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone is CCSC(=O)SCCc1ccccn1.
What is the InChIKey of ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone?
The InChIKey is VLNGUESONZWUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-2-13-10(12)14-8-6-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone?
ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone has a molecular weight of 227.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone is sourced from PubChem (CID 11138878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).