methyl 7-chloro-4-sulfanylheptanoate

C8H15ClO2S — CID 141060671

IUPACmethyl 7-chloro-4-sulfanylheptanoate
SMILESCOC(=O)CCC(S)CCCCl
InChIInChI=1S/C8H15ClO2S/c1-11-8(10)5-4-7(12)3-2-6-9/h7,12H,2-6H2,1H3
InChIKeyGICDTGFITJRMKO-UHFFFAOYSA-N
MW210.73 g/mol
LogP2.26
Rot. Bonds6

About methyl 7-chloro-4-sulfanylheptanoate

methyl 7-chloro-4-sulfanylheptanoate (PubChem CID 141060671) has the molecular formula C8H15ClO2S and a molecular weight of 210.73 g/mol. Its IUPAC name is methyl 7-chloro-4-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 7-chloro-4-sulfanylheptanoate
PubChem CID141060671
Molecular FormulaC8H15ClO2S
Molecular Weight210.73 g/mol
Exact Mass210.05
IUPAC Namemethyl 7-chloro-4-sulfanylheptanoate
SMILESCOC(=O)CCC(S)CCCCl
InChIInChI=1S/C8H15ClO2S/c1-11-8(10)5-4-7(12)3-2-6-9/h7,12H,2-6H2,1H3
InChIKeyGICDTGFITJRMKO-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro(111C)butanoate
CID 11579134
methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337
methyl 7-chloroheptanoate
CID 529989
methyl 11-methylsulfanyl-9-oxo-6-sulfanylundecanoate
CID 23298472
methyl 7-chloro-5-oxoheptanoate
CID 14865794
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 4,11-dichlorododecanoate
CID 101278214
methyl 5-chloroheptanoate
CID 12772132
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
methyl 3,4-bis(sulfanyl)butanoate
CID 91340238

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-sulfanylheptanoate?
The IUPAC name of methyl 7-chloro-4-sulfanylheptanoate (CID 141060671) is methyl 7-chloro-4-sulfanylheptanoate.
What is the SMILES notation for methyl 7-chloro-4-sulfanylheptanoate?
The canonical SMILES for methyl 7-chloro-4-sulfanylheptanoate is COC(=O)CCC(S)CCCCl.
What is the InChIKey of methyl 7-chloro-4-sulfanylheptanoate?
The InChIKey is GICDTGFITJRMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2S/c1-11-8(10)5-4-7(12)3-2-6-9/h7,12H,2-6H2,1H3.
What are the key properties of methyl 7-chloro-4-sulfanylheptanoate?
methyl 7-chloro-4-sulfanylheptanoate has a molecular weight of 210.73 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-sulfanylheptanoate is sourced from PubChem (CID 141060671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).