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

C12H16O2S2 — CID 66136168

IUPAC3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccc(C#CCO)s1
InChIInChI=1S/C12H16O2S2/c1-10(6-8-14)15-9-12-5-4-11(16-12)3-2-7-13/h4-5,10,13-14H,6-9H2,1H3
InChIKeyHUDBWHKEJWAPOR-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.10
Rot. Bonds5

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

3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol (PubChem CID 66136168) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol
PubChem CID66136168
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccc(C#CCO)s1
InChIInChI=1S/C12H16O2S2/c1-10(6-8-14)15-9-12-5-4-11(16-12)3-2-7-13/h4-5,10,13-14H,6-9H2,1H3
InChIKeyHUDBWHKEJWAPOR-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol (CID 66136168) is 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol is CC(CCO)SCc1ccc(C#CCO)s1.
What is the InChIKey of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol?
The InChIKey is HUDBWHKEJWAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-10(6-8-14)15-9-12-5-4-11(16-12)3-2-7-13/h4-5,10,13-14H,6-9H2,1H3.
What are the key properties of 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol?
3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]butan-1-ol has a molecular weight of 256.39 g/mol, XLogP of 2.10, 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]butan-1-ol is sourced from PubChem (CID 66136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).