(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol

C12H10OS — CID 75051801

IUPAC(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol
SMILESCC=CC#CC#Cc1ccc(CO)s1
InChIInChI=1S/C12H10OS/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11/h2-3,8-9,13H,10H2,1H3
InChIKeyXFCGMIGOOIZCKE-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.17
Rot. Bonds1

About (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol

(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol (PubChem CID 75051801) has the molecular formula C12H10OS and a molecular weight of 202.28 g/mol. Its IUPAC name is (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol
PubChem CID75051801
Molecular FormulaC12H10OS
Molecular Weight202.28 g/mol
Exact Mass202.05
IUPAC Name(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol
SMILESCC=CC#CC#Cc1ccc(CO)s1
InChIInChI=1S/C12H10OS/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11/h2-3,8-9,13H,10H2,1H3
InChIKeyXFCGMIGOOIZCKE-UHFFFAOYSA-N
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol?
The IUPAC name of (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol (CID 75051801) is (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol.
What is the SMILES notation for (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol?
The canonical SMILES for (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol is CC=CC#CC#Cc1ccc(CO)s1.
What is the InChIKey of (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol?
The InChIKey is XFCGMIGOOIZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS/c1-2-3-4-5-6-7-11-8-9-12(10-13)14-11/h2-3,8-9,13H,10H2,1H3.
What are the key properties of (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol?
(5-hept-5-en-1,3-diynylthiophen-2-yl)methanol has a molecular weight of 202.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hept-5-en-1,3-diynylthiophen-2-yl)methanol is sourced from PubChem (CID 75051801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).