3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol

C12H16O2S2 — CID 169455982

IUPAC3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCC(C)S(=O)(=O)c1cccc(C=CCS)c1
InChIInChI=1S/C12H16O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3-7,9-10,15H,8H2,1-2H3
InChIKeyKQWPLYOQBASUED-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.81
Rot. Bonds4

About 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol

3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol (PubChem CID 169455982) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
PubChem CID169455982
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
SMILESCC(C)S(=O)(=O)c1cccc(C=CCS)c1
InChIInChI=1S/C12H16O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3-7,9-10,15H,8H2,1-2H3
InChIKeyKQWPLYOQBASUED-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455384
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
CID 170798733
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
3-propan-2-ylsulfonylphenol
CID 23588863
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol (CID 169455982) is 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol is CC(C)S(=O)(=O)c1cccc(C=CCS)c1.
What is the InChIKey of 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol?
The InChIKey is KQWPLYOQBASUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-10(2)16(13,14)12-7-3-5-11(9-12)6-4-8-15/h3-7,9-10,15H,8H2,1-2H3.
What are the key properties of 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol?
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol has a molecular weight of 256.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).