1,1,2,2,3,3,4-heptafluorohexane-1-thiol

C6H7F7S — CID 173393851

IUPAC1,1,2,2,3,3,4-heptafluorohexane-1-thiol
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H7F7S/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,14H,2H2,1H3
InChIKeyHNFCPKMLDYAPSW-UHFFFAOYSA-N
MW244.17 g/mol
LogP3.53
Rot. Bonds4

About 1,1,2,2,3,3,4-heptafluorohexane-1-thiol

1,1,2,2,3,3,4-heptafluorohexane-1-thiol (PubChem CID 173393851) has the molecular formula C6H7F7S and a molecular weight of 244.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorohexane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorohexane-1-thiol
PubChem CID173393851
Molecular FormulaC6H7F7S
Molecular Weight244.17 g/mol
Exact Mass244.02
IUPAC Name1,1,2,2,3,3,4-heptafluorohexane-1-thiol
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H7F7S/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,14H,2H2,1H3
InChIKeyHNFCPKMLDYAPSW-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Perfluorobutyl)ethanethiol
CID 109607
Heptadecafluoro-1-decanethiol
CID 87266937
Nonafluoro-1-hexanethiol
CID 140806510
Octafluoropentanethiol
CID 129814399
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane-1-thiol
CID 17888036
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluorooctane-1-thiol
CID 18402453
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluorononane-2-thiol
CID 21650710
1,1,2,2,3,3-Hexafluorobutane-1-thiol
CID 21652720
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-thiol
CID 23432632
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
1,1,2,2,3,3,4,4,5,5,6,6,7-Tridecafluorooctane-1-thiol
CID 87198736

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorohexane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorohexane-1-thiol (CID 173393851) is 1,1,2,2,3,3,4-heptafluorohexane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorohexane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorohexane-1-thiol is CCC(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluorohexane-1-thiol?
The InChIKey is HNFCPKMLDYAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7S/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3,14H,2H2,1H3.
What are the key properties of 1,1,2,2,3,3,4-heptafluorohexane-1-thiol?
1,1,2,2,3,3,4-heptafluorohexane-1-thiol has a molecular weight of 244.17 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluorohexane-1-thiol is sourced from PubChem (CID 173393851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).