1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol

C11H16O3S2 — CID 87065288

IUPAC1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol
SMILESCCCC(O)(S)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S2/c1-3-8-11(12,15)16(13,14)10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3
InChIKeyYFCIZVRFXRCUQY-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.14
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol

1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol (PubChem CID 87065288) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol
PubChem CID87065288
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol
SMILESCCCC(O)(S)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S2/c1-3-8-11(12,15)16(13,14)10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3
InChIKeyYFCIZVRFXRCUQY-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
CID 175302251
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid
CID 173216438
1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
CID 54291723
1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
CID 3513829
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one
CID 139546849
(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
CID 11005584

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol (CID 87065288) is 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol is CCCC(O)(S)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol?
The InChIKey is YFCIZVRFXRCUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-3-8-11(12,15)16(13,14)10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol?
1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol has a molecular weight of 260.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol is sourced from PubChem (CID 87065288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).