2-[(4-methylphenyl)sulfanylmethyl]thiirane

C10H12S2 — CID 12586379

IUPAC2-[(4-methylphenyl)sulfanylmethyl]thiirane
SMILESCc1ccc(SCC2CS2)cc1
InChIInChI=1S/C10H12S2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3
InChIKeyINZUEXCUGFMGMR-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.20
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]thiirane

2-[(4-methylphenyl)sulfanylmethyl]thiirane (PubChem CID 12586379) has the molecular formula C10H12S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]thiirane.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]thiirane
PubChem CID12586379
Molecular FormulaC10H12S2
Molecular Weight196.34 g/mol
Exact Mass196.04
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]thiirane
SMILESCc1ccc(SCC2CS2)cc1
InChIInChI=1S/C10H12S2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3
InChIKeyINZUEXCUGFMGMR-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane
CID 23061492
2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane
CID 175244003
2-[(4-phenoxyphenyl)sulfanylmethyl]thiirane
CID 143334698
2-(4-methylphenyl)sulfanylthiirane
CID 139534651
(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
CID 124776144
ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
CID 145049440
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 140545351
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
1-cyclopropyl-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]thiirane?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]thiirane (CID 12586379) is 2-[(4-methylphenyl)sulfanylmethyl]thiirane.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]thiirane?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]thiirane is Cc1ccc(SCC2CS2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]thiirane?
The InChIKey is INZUEXCUGFMGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]thiirane?
2-[(4-methylphenyl)sulfanylmethyl]thiirane has a molecular weight of 196.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]thiirane is sourced from PubChem (CID 12586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).