3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C13H18OS2 — CID 107754587

IUPAC3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CCSCc1cc(C#CCO)cs1
InChIInChI=1S/C13H18OS2/c1-11(2)5-7-15-10-13-8-12(9-16-13)4-3-6-14/h8-9,11,14H,5-7,10H2,1-2H3
InChIKeyUAPKKQIVPNSPSE-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.37
Rot. Bonds5

About 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 107754587) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID107754587
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CCSCc1cc(C#CCO)cs1
InChIInChI=1S/C13H18OS2/c1-11(2)5-7-15-10-13-8-12(9-16-13)4-3-6-14/h8-9,11,14H,5-7,10H2,1-2H3
InChIKeyUAPKKQIVPNSPSE-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 107754587) is 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol is CC(C)CCSCc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is UAPKKQIVPNSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS2/c1-11(2)5-7-15-10-13-8-12(9-16-13)4-3-6-14/h8-9,11,14H,5-7,10H2,1-2H3.
What are the key properties of 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 254.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 107754587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).