1-(3-chlorothiophen-2-yl)tridecan-1-ol

C17H29ClOS — CID 115789521

IUPAC1-(3-chlorothiophen-2-yl)tridecan-1-ol
SMILESCCCCCCCCCCCCC(O)c1sccc1Cl
InChIInChI=1S/C17H29ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16,19H,2-12H2,1H3
InChIKeyIPQLGUGUHGVMLA-UHFFFAOYSA-N
MW316.94 g/mol
LogP6.75
Rot. Bonds12

About 1-(3-chlorothiophen-2-yl)tridecan-1-ol

1-(3-chlorothiophen-2-yl)tridecan-1-ol (PubChem CID 115789521) has the molecular formula C17H29ClOS and a molecular weight of 316.94 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)tridecan-1-ol.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)tridecan-1-ol
PubChem CID115789521
Molecular FormulaC17H29ClOS
Molecular Weight316.94 g/mol
Exact Mass316.16
IUPAC Name1-(3-chlorothiophen-2-yl)tridecan-1-ol
SMILESCCCCCCCCCCCCC(O)c1sccc1Cl
InChIInChI=1S/C17H29ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16,19H,2-12H2,1H3
InChIKeyIPQLGUGUHGVMLA-UHFFFAOYSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.94
LogP ≤ 56.75
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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Related Compounds

1-(3-chlorothiophen-2-yl)hexan-1-ol
CID 80530393
2-(1-bromoheptyl)-3-chlorothiophene
CID 114753686
1-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
1-(3-chlorothiophen-2-yl)nonylhydrazine
CID 105294361
1-(3-methylthiophen-2-yl)tridecan-1-ol
CID 65148369
1-(3-chlorothiophen-2-yl)-N-methyltridecan-1-amine
CID 115846498
1-(3-chlorothiophen-2-yl)-N-ethylundecan-1-amine
CID 115846003
1-(3-methoxythiophen-2-yl)decan-1-ol
CID 115782906
1-(3-chlorothiophen-2-yl)-3-ethylsulfanylpropan-1-ol
CID 107359197
3-amino-1-(3-chlorothiophen-2-yl)propan-1-ol
CID 80641547
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
1-(3-chloro-4-methylthiophen-2-yl)hexan-1-ol
CID 103407894

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)tridecan-1-ol?
The IUPAC name of 1-(3-chlorothiophen-2-yl)tridecan-1-ol (CID 115789521) is 1-(3-chlorothiophen-2-yl)tridecan-1-ol.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)tridecan-1-ol?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)tridecan-1-ol is CCCCCCCCCCCCC(O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)tridecan-1-ol?
The InChIKey is IPQLGUGUHGVMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)17-15(18)13-14-20-17/h13-14,16,19H,2-12H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)tridecan-1-ol?
1-(3-chlorothiophen-2-yl)tridecan-1-ol has a molecular weight of 316.94 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)tridecan-1-ol is sourced from PubChem (CID 115789521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).