3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol

C13H20O3S2 — CID 66138300

IUPAC3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCCCS(=O)(=O)c1ccc(SC(C)CCO)cc1
InChIInChI=1S/C13H20O3S2/c1-3-10-18(15,16)13-6-4-12(5-7-13)17-11(2)8-9-14/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRKJCUPWCHCKVAM-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.73
Rot. Bonds7

About 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol

3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol (PubChem CID 66138300) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol
PubChem CID66138300
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol
SMILESCCCS(=O)(=O)c1ccc(SC(C)CCO)cc1
InChIInChI=1S/C13H20O3S2/c1-3-10-18(15,16)13-6-4-12(5-7-13)17-11(2)8-9-14/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRKJCUPWCHCKVAM-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
CID 79682734
3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol
CID 66136878
2-(N-propan-2-yl-4-propylsulfonylanilino)ethanol
CID 61147145
4-propylsulfonylbenzenesulfonic acid
CID 163962227
2-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
CID 79462801
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185
1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
CID 83927277
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
CID 66103691
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
CID 113426413
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol?
The IUPAC name of 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol (CID 66138300) is 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol is CCCS(=O)(=O)c1ccc(SC(C)CCO)cc1.
What is the InChIKey of 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol?
The InChIKey is RKJCUPWCHCKVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-3-10-18(15,16)13-6-4-12(5-7-13)17-11(2)8-9-14/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol?
3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol has a molecular weight of 288.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 66138300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).