3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol

C11H14O2S2 — CID 66128100

IUPAC3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol
SMILESOCC#Cc1ccc(CSCCCO)s1
InChIInChI=1S/C11H14O2S2/c12-6-1-3-10-4-5-11(15-10)9-14-8-2-7-13/h4-5,12-13H,2,6-9H2
InChIKeyPUBWYZHNKVERRT-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.71
Rot. Bonds5

About 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol

3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol (PubChem CID 66128100) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol
PubChem CID66128100
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol
SMILESOCC#Cc1ccc(CSCCCO)s1
InChIInChI=1S/C11H14O2S2/c12-6-1-3-10-4-5-11(15-10)9-14-8-2-7-13/h4-5,12-13H,2,6-9H2
InChIKeyPUBWYZHNKVERRT-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol
CID 66136168
3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol
CID 63457623
3-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107709792
3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107484908
3-[5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 82691520
3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 82956913
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62994511
3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 46992953
3-[5-[[cyclopropyl(cyclopropylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 64521626
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 112663907
3-[5-[(3-ethoxyphenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62335600

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol (CID 66128100) is 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol is OCC#Cc1ccc(CSCCCO)s1.
What is the InChIKey of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol?
The InChIKey is PUBWYZHNKVERRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c12-6-1-3-10-4-5-11(15-10)9-14-8-2-7-13/h4-5,12-13H,2,6-9H2.
What are the key properties of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol?
3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol has a molecular weight of 242.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66128100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).