4-(2-fluoroethyl)heptane-1-thiol

C9H19FS — CID 59655626

IUPAC4-(2-fluoroethyl)heptane-1-thiol
SMILESCCCC(CCF)CCCS
InChIInChI=1S/C9H19FS/c1-2-4-9(6-7-10)5-3-8-11/h9,11H,2-8H2,1H3
InChIKeyKQCGYHAXGSZTFQ-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.47
Rot. Bonds7

About 4-(2-fluoroethyl)heptane-1-thiol

4-(2-fluoroethyl)heptane-1-thiol (PubChem CID 59655626) has the molecular formula C9H19FS and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-(2-fluoroethyl)heptane-1-thiol.

Molecular Properties

Compound Name4-(2-fluoroethyl)heptane-1-thiol
PubChem CID59655626
Molecular FormulaC9H19FS
Molecular Weight178.32 g/mol
Exact Mass178.12
IUPAC Name4-(2-fluoroethyl)heptane-1-thiol
SMILESCCCC(CCF)CCCS
InChIInChI=1S/C9H19FS/c1-2-4-9(6-7-10)5-3-8-11/h9,11H,2-8H2,1H3
InChIKeyKQCGYHAXGSZTFQ-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Ethylhexanethiol
CID 110968
2-Butyloctane-1-thiol
CID 22908239
2-Butylhexane-1-thiol
CID 124086851
6-Methyl-heptane-1-thiol
CID 20380805
3,7-Dimethyloctane-1-thiol
CID 15661843
2-Methylheptane-1-thiol
CID 57142586
2-Ethylpentane-1-thiol
CID 20662294
4-Ethylhexane-3-thiol
CID 22597209
4-Methylhexane-1-thiol
CID 57147200
3-Methylhexane-1-thiol
CID 57226494
6,7,7,7-Tetrafluoro-4-(2-fluoro-2-methylpropyl)-6-methylheptane-1-thiol
CID 57709969
4-(2-Fluoroethyl)heptane-1,7-dithiol
CID 59655628

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)heptane-1-thiol?
The IUPAC name of 4-(2-fluoroethyl)heptane-1-thiol (CID 59655626) is 4-(2-fluoroethyl)heptane-1-thiol.
What is the SMILES notation for 4-(2-fluoroethyl)heptane-1-thiol?
The canonical SMILES for 4-(2-fluoroethyl)heptane-1-thiol is CCCC(CCF)CCCS.
What is the InChIKey of 4-(2-fluoroethyl)heptane-1-thiol?
The InChIKey is KQCGYHAXGSZTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FS/c1-2-4-9(6-7-10)5-3-8-11/h9,11H,2-8H2,1H3.
What are the key properties of 4-(2-fluoroethyl)heptane-1-thiol?
4-(2-fluoroethyl)heptane-1-thiol has a molecular weight of 178.32 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)heptane-1-thiol is sourced from PubChem (CID 59655626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).