3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol

C12H16O3S2 — CID 79671952

IUPAC3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOCCC#Cc1csc(CSCC(O)CO)c1
InChIInChI=1S/C12H16O3S2/c13-4-2-1-3-10-5-12(17-7-10)9-16-8-11(15)6-14/h5,7,11,13-15H,2,4,6,8-9H2
InChIKeyYJJXJYBVQQVJCE-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.07
Rot. Bonds6

About 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol

3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 79671952) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol
PubChem CID79671952
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOCCC#Cc1csc(CSCC(O)CO)c1
InChIInChI=1S/C12H16O3S2/c13-4-2-1-3-10-5-12(17-7-10)9-16-8-11(15)6-14/h5,7,11,13-15H,2,4,6,8-9H2
InChIKeyYJJXJYBVQQVJCE-UHFFFAOYSA-N
XLogP1.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol (CID 79671952) is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol is OCCC#Cc1csc(CSCC(O)CO)c1.
What is the InChIKey of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is YJJXJYBVQQVJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c13-4-2-1-3-10-5-12(17-7-10)9-16-8-11(15)6-14/h5,7,11,13-15H,2,4,6,8-9H2.
What are the key properties of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol?
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 272.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79671952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).