S-methyl heptanethioate

C8H16OS — CID 539067

IUPACS-methyl heptanethioate
SMILESCCCCCCC(=O)SC
InChIInChI=1S/C8H16OS/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKeyXBNCUVKYQNARCE-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.85
Rot. Bonds5

About S-methyl heptanethioate

S-methyl heptanethioate (PubChem CID 539067) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-methyl heptanethioate.

Molecular Properties

Compound NameS-methyl heptanethioate
PubChem CID539067
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-methyl heptanethioate
SMILESCCCCCCC(=O)SC
InChIInChI=1S/C8H16OS/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKeyXBNCUVKYQNARCE-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-octanoyl octanethioate
CID 12951368
S-butyl nonanethioate
CID 10421399
nonatriacontane-8,29-dione
CID 150237018
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
S-methyl 5-bromopentanethioate
CID 20636388

Frequently Asked Questions

What is the IUPAC name of S-methyl heptanethioate?
The IUPAC name of S-methyl heptanethioate (CID 539067) is S-methyl heptanethioate.
What is the SMILES notation for S-methyl heptanethioate?
The canonical SMILES for S-methyl heptanethioate is CCCCCCC(=O)SC.
What is the InChIKey of S-methyl heptanethioate?
The InChIKey is XBNCUVKYQNARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3.
What are the key properties of S-methyl heptanethioate?
S-methyl heptanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl heptanethioate is sourced from PubChem (CID 539067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).