1-thiophen-3-ylheptan-1-ol

C11H18OS — CID 10081460

IUPAC1-thiophen-3-ylheptan-1-ol
SMILESCCCCCCC(O)c1ccsc1
InChIInChI=1S/C11H18OS/c1-2-3-4-5-6-11(12)10-7-8-13-9-10/h7-9,11-12H,2-6H2,1H3
InChIKeyAWTUIDBXGFTLNN-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.75
Rot. Bonds6

About 1-thiophen-3-ylheptan-1-ol

1-thiophen-3-ylheptan-1-ol (PubChem CID 10081460) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-thiophen-3-ylheptan-1-ol.

Molecular Properties

Compound Name1-thiophen-3-ylheptan-1-ol
PubChem CID10081460
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-thiophen-3-ylheptan-1-ol
SMILESCCCCCCC(O)c1ccsc1
InChIInChI=1S/C11H18OS/c1-2-3-4-5-6-11(12)10-7-8-13-9-10/h7-9,11-12H,2-6H2,1H3
InChIKeyAWTUIDBXGFTLNN-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-ylheptan-1-ol?
The IUPAC name of 1-thiophen-3-ylheptan-1-ol (CID 10081460) is 1-thiophen-3-ylheptan-1-ol.
What is the SMILES notation for 1-thiophen-3-ylheptan-1-ol?
The canonical SMILES for 1-thiophen-3-ylheptan-1-ol is CCCCCCC(O)c1ccsc1.
What is the InChIKey of 1-thiophen-3-ylheptan-1-ol?
The InChIKey is AWTUIDBXGFTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-3-4-5-6-11(12)10-7-8-13-9-10/h7-9,11-12H,2-6H2,1H3.
What are the key properties of 1-thiophen-3-ylheptan-1-ol?
1-thiophen-3-ylheptan-1-ol has a molecular weight of 198.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylheptan-1-ol is sourced from PubChem (CID 10081460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).