2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol

C16H26O2S2 — CID 54169768

IUPAC2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol
SMILESCCCCCc1ccc(S(=O)(=O)CC(C)(C)CS)cc1
InChIInChI=1S/C16H26O2S2/c1-4-5-6-7-14-8-10-15(11-9-14)20(17,18)13-16(2,3)12-19/h8-11,19H,4-7,12-13H2,1-3H3
InChIKeyOUEPZXMEHCZXCX-UHFFFAOYSA-N
MW314.52 g/mol
LogP4.15
Rot. Bonds8

About 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol

2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol (PubChem CID 54169768) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol
PubChem CID54169768
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Name2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol
SMILESCCCCCc1ccc(S(=O)(=O)CC(C)(C)CS)cc1
InChIInChI=1S/C16H26O2S2/c1-4-5-6-7-14-8-10-15(11-9-14)20(17,18)13-16(2,3)12-19/h8-11,19H,4-7,12-13H2,1-3H3
InChIKeyOUEPZXMEHCZXCX-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-pentatetracontylbenzenesulfonic acid
CID 101306652
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
4-octatriacontylbenzenesulfonic acid
CID 101306527
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol?
The IUPAC name of 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol (CID 54169768) is 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol.
What is the SMILES notation for 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol?
The canonical SMILES for 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol is CCCCCc1ccc(S(=O)(=O)CC(C)(C)CS)cc1.
What is the InChIKey of 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol?
The InChIKey is OUEPZXMEHCZXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-4-5-6-7-14-8-10-15(11-9-14)20(17,18)13-16(2,3)12-19/h8-11,19H,4-7,12-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol?
2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol has a molecular weight of 314.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol is sourced from PubChem (CID 54169768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).