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

C13H11ClOS — CID 163011269

IUPAC(1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol
SMILESC/C=C/C#CC#Cc1ccc([C@@H](O)CCl)s1
InChIInChI=1S/C13H11ClOS/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,15H,10H2,1H3/b3-2+/t12-/m0/s1
InChIKeyMMMJOLFAYHLDBI-JDGPPOGSSA-N
MW250.75 g/mol
LogP2.95
Rot. Bonds2

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

(1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol (PubChem CID 163011269) has the molecular formula C13H11ClOS and a molecular weight of 250.75 g/mol. Its IUPAC name is (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol
PubChem CID163011269
Molecular FormulaC13H11ClOS
Molecular Weight250.75 g/mol
Exact Mass250.02
IUPAC Name(1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol
SMILESC/C=C/C#CC#Cc1ccc([C@@H](O)CCl)s1
InChIInChI=1S/C13H11ClOS/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,15H,10H2,1H3/b3-2+/t12-/m0/s1
InChIKeyMMMJOLFAYHLDBI-JDGPPOGSSA-N
XLogP2.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol?
The IUPAC name of (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol (CID 163011269) is (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol is C/C=C/C#CC#Cc1ccc([C@@H](O)CCl)s1.
What is the InChIKey of (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol?
The InChIKey is MMMJOLFAYHLDBI-JDGPPOGSSA-N. The full InChI is InChI=1S/C13H11ClOS/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,15H,10H2,1H3/b3-2+/t12-/m0/s1.
What are the key properties of (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol?
(1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol has a molecular weight of 250.75 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-chloro-1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethanol is sourced from PubChem (CID 163011269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).