4-fluoro-2-methylheptane-1-thiol

C8H17FS — CID 126602572

IUPAC4-fluoro-2-methylheptane-1-thiol
SMILESCCCC(F)CC(C)CS
InChIInChI=1S/C8H17FS/c1-3-4-8(9)5-7(2)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyRLASWATZKBUSNV-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.08
Rot. Bonds5

About 4-fluoro-2-methylheptane-1-thiol

4-fluoro-2-methylheptane-1-thiol (PubChem CID 126602572) has the molecular formula C8H17FS and a molecular weight of 164.29 g/mol. Its IUPAC name is 4-fluoro-2-methylheptane-1-thiol.

Molecular Properties

Compound Name4-fluoro-2-methylheptane-1-thiol
PubChem CID126602572
Molecular FormulaC8H17FS
Molecular Weight164.29 g/mol
Exact Mass164.10
IUPAC Name4-fluoro-2-methylheptane-1-thiol
SMILESCCCC(F)CC(C)CS
InChIInChI=1S/C8H17FS/c1-3-4-8(9)5-7(2)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyRLASWATZKBUSNV-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.08
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

1,2-difluoro-4-methylheptane
CID 138528222
5-fluoro-7-methylundecane
CID 172587922
3-ethyl-5-fluorooctane
CID 175589008
3-fluorohexane;fluoromethane
CID 171506304
2-methyldecane-1-thiol
CID 57124133
2-methylicosane-1-thiol
CID 87259428
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
(2R)-3-amino-2-methylpropane-1-thiol
CID 92974818
4-fluorononane
CID 15062450
5-(difluoromethyl)-3-methyloctane
CID 154668237
1,1-difluorobutane;ethane
CID 164925096

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylheptane-1-thiol?
The IUPAC name of 4-fluoro-2-methylheptane-1-thiol (CID 126602572) is 4-fluoro-2-methylheptane-1-thiol.
What is the SMILES notation for 4-fluoro-2-methylheptane-1-thiol?
The canonical SMILES for 4-fluoro-2-methylheptane-1-thiol is CCCC(F)CC(C)CS.
What is the InChIKey of 4-fluoro-2-methylheptane-1-thiol?
The InChIKey is RLASWATZKBUSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FS/c1-3-4-8(9)5-7(2)6-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-2-methylheptane-1-thiol?
4-fluoro-2-methylheptane-1-thiol has a molecular weight of 164.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylheptane-1-thiol is sourced from PubChem (CID 126602572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).