6-chloro-8-sulfanyloctanoic acid

C8H15ClO2S — CID 19381316

IUPAC6-chloro-8-sulfanyloctanoic acid
SMILESO=C(O)CCCCC(Cl)CCS
InChIInChI=1S/C8H15ClO2S/c9-7(5-6-12)3-1-2-4-8(10)11/h7,12H,1-6H2,(H,10,11)
InChIKeyNCUIAUIEMVAQBU-UHFFFAOYSA-N
MW210.73 g/mol
LogP2.56
Rot. Bonds7

About 6-chloro-8-sulfanyloctanoic acid

6-chloro-8-sulfanyloctanoic acid (PubChem CID 19381316) has the molecular formula C8H15ClO2S and a molecular weight of 210.73 g/mol. Its IUPAC name is 6-chloro-8-sulfanyloctanoic acid.

Molecular Properties

Compound Name6-chloro-8-sulfanyloctanoic acid
PubChem CID19381316
Molecular FormulaC8H15ClO2S
Molecular Weight210.73 g/mol
Exact Mass210.05
IUPAC Name6-chloro-8-sulfanyloctanoic acid
SMILESO=C(O)CCCCC(Cl)CCS
InChIInChI=1S/C8H15ClO2S/c9-7(5-6-12)3-1-2-4-8(10)11/h7,12H,1-6H2,(H,10,11)
InChIKeyNCUIAUIEMVAQBU-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-chlorooctadecanoic acid
CID 101278160
21-chlorotricosanoic acid
CID 88635838
6-chloro-6-hydroxyhexanoic acid
CID 175264198
3-chloroheptane;hexanedioic acid
CID 175529781
33-sulfanyltritriacontanoic acid
CID 87682826
CID 126646561
CID 126646561
6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid
CID 88939189
5,10-bis(sulfanyl)decanoic acid
CID 87537400
gold;4-sulfanylbutanoic acid
CID 146171695
6,12-diaminoheptadecanedioic acid
CID 23455605
6,6-dibromohexanoic acid
CID 87666257
7,8-dihydroxyhexadecanedioic acid
CID 14556981

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-sulfanyloctanoic acid?
The IUPAC name of 6-chloro-8-sulfanyloctanoic acid (CID 19381316) is 6-chloro-8-sulfanyloctanoic acid.
What is the SMILES notation for 6-chloro-8-sulfanyloctanoic acid?
The canonical SMILES for 6-chloro-8-sulfanyloctanoic acid is O=C(O)CCCCC(Cl)CCS.
What is the InChIKey of 6-chloro-8-sulfanyloctanoic acid?
The InChIKey is NCUIAUIEMVAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2S/c9-7(5-6-12)3-1-2-4-8(10)11/h7,12H,1-6H2,(H,10,11).
What are the key properties of 6-chloro-8-sulfanyloctanoic acid?
6-chloro-8-sulfanyloctanoic acid has a molecular weight of 210.73 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-sulfanyloctanoic acid is sourced from PubChem (CID 19381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).