[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol

C12H10OS — CID 44583855

IUPAC[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol
SMILESC/C=C/C#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/b3-2+
InChIKeyXFCGMIGOOIZCKE-NSCUHMNNSA-N
MW202.28 g/mol
LogP2.17
Rot. Bonds1

About [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol

[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol (PubChem CID 44583855) has the molecular formula C12H10OS and a molecular weight of 202.28 g/mol. Its IUPAC name is [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol
PubChem CID44583855
Molecular FormulaC12H10OS
Molecular Weight202.28 g/mol
Exact Mass202.05
IUPAC Name[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol
SMILESC/C=C/C#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/b3-2+
InChIKeyXFCGMIGOOIZCKE-NSCUHMNNSA-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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Related Compounds

2-Thiophenemethanol
CID 69467
2-Thiopheneethanol
CID 79400
Arctinol B
CID 46842526
alpha-Methyl-2-thiophenemethanol
CID 102782
(5-Methylthiophen-2-yl)methanol
CID 528074
Arctinol A
CID 13939273
Xanthopappin B
CID 16083187
(5'-(But-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methanol
CID 24066914
(3-Methylthiophen-2-yl)methanol
CID 12875263
(1S)-1-(thiophen-2-yl)ethan-1-ol
CID 10887923
1-(Thiophen-2-yl)propan-1-ol
CID 13566813
2-(Penta-1,3-diynyl)-5-(4-hydroxybut-1-ynyl)-thiophene
CID 14890287

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol?
The IUPAC name of [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol (CID 44583855) is [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol is C/C=C/C#CC#Cc1ccc(CO)s1.
What is the InChIKey of [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol?
The InChIKey is XFCGMIGOOIZCKE-NSCUHMNNSA-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/b3-2+.
What are the key properties of [5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol?
[5-[(E)-hept-5-en-1,3-diynyl]thiophen-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-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]methanol is sourced from PubChem (CID 44583855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).