2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol

C19H34S2 — CID 134401949

IUPAC2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol
SMILESCCC(C)(c1ccc(C(C)(CC)C(C)(C)S)s1)C(C)(C)C
InChIInChI=1S/C19H34S2/c1-10-18(8,16(3,4)5)14-12-13-15(21-14)19(9,11-2)17(6,7)20/h12-13,20H,10-11H2,1-9H3
InChIKeyQPSORSJDYFOFPZ-UHFFFAOYSA-N
MW326.62 g/mol
LogP6.84
Rot. Bonds5

About 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol

2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol (PubChem CID 134401949) has the molecular formula C19H34S2 and a molecular weight of 326.62 g/mol. Its IUPAC name is 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol.

Molecular Properties

Compound Name2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol
PubChem CID134401949
Molecular FormulaC19H34S2
Molecular Weight326.62 g/mol
Exact Mass326.21
IUPAC Name2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol
SMILESCCC(C)(c1ccc(C(C)(CC)C(C)(C)S)s1)C(C)(C)C
InChIInChI=1S/C19H34S2/c1-10-18(8,16(3,4)5)14-12-13-15(21-14)19(9,11-2)17(6,7)20/h12-13,20H,10-11H2,1-9H3
InChIKeyQPSORSJDYFOFPZ-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol?
The IUPAC name of 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol (CID 134401949) is 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol.
What is the SMILES notation for 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol?
The canonical SMILES for 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol is CCC(C)(c1ccc(C(C)(CC)C(C)(C)S)s1)C(C)(C)C.
What is the InChIKey of 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol?
The InChIKey is QPSORSJDYFOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S2/c1-10-18(8,16(3,4)5)14-12-13-15(21-14)19(9,11-2)17(6,7)20/h12-13,20H,10-11H2,1-9H3.
What are the key properties of 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol?
2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol has a molecular weight of 326.62 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[5-(2,2,3-trimethylpentan-3-yl)thiophen-2-yl]pentane-2-thiol is sourced from PubChem (CID 134401949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).