(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane

C12H12O3S2 — CID 125475273

IUPAC(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
SMILESC#CCOc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1
InChIInChI=1S/C12H12O3S2/c1-2-7-15-10-3-5-12(6-4-10)17(13,14)9-11-8-16-11/h1,3-6,11H,7-9H2/t11-/m0/s1
InChIKeyZYWQTIYKUPNDBW-NSHDSACASA-N
MW268.36 g/mol
LogP1.59
Rot. Bonds5

About (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane

(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane (PubChem CID 125475273) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane.

Molecular Properties

Compound Name(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
PubChem CID125475273
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Name(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
SMILESC#CCOc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1
InChIInChI=1S/C12H12O3S2/c1-2-7-15-10-3-5-12(6-4-10)17(13,14)9-11-8-16-11/h1,3-6,11H,7-9H2/t11-/m0/s1
InChIKeyZYWQTIYKUPNDBW-NSHDSACASA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

SB-3CT
CID 9883002
4-(4-Allyloxy-benzenesulfonyl)-phenol
CID 2054598
3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol
CID 10267279
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
CID 44294677
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780
1-(4-Methoxy-benzenesulfonyl)-heptane-3-thiol
CID 15516781
3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
CID 18411961
3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol
CID 19366816
3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol
CID 19366844
3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol
CID 19366856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane?
The IUPAC name of (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane (CID 125475273) is (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane.
What is the SMILES notation for (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane?
The canonical SMILES for (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane is C#CCOc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1.
What is the InChIKey of (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane?
The InChIKey is ZYWQTIYKUPNDBW-NSHDSACASA-N. The full InChI is InChI=1S/C12H12O3S2/c1-2-7-15-10-3-5-12(6-4-10)17(13,14)9-11-8-16-11/h1,3-6,11H,7-9H2/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane?
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane has a molecular weight of 268.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane is sourced from PubChem (CID 125475273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).