2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid

C10H16O4S2 — CID 10683056

IUPAC2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid
SMILESCOC(=O)SSC1(CC(=O)O)CCCCC1
InChIInChI=1S/C10H16O4S2/c1-14-9(13)15-16-10(7-8(11)12)5-3-2-4-6-10/h2-7H2,1H3,(H,11,12)
InChIKeyKVAAPKOLQWVYRZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.31
Rot. Bonds4

About 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid

2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid (PubChem CID 10683056) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid
PubChem CID10683056
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Name2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid
SMILESCOC(=O)SSC1(CC(=O)O)CCCCC1
InChIInChI=1S/C10H16O4S2/c1-14-9(13)15-16-10(7-8(11)12)5-3-2-4-6-10/h2-7H2,1H3,(H,11,12)
InChIKeyKVAAPKOLQWVYRZ-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid (CID 10683056) is 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid is COC(=O)SSC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid?
The InChIKey is KVAAPKOLQWVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-14-9(13)15-16-10(7-8(11)12)5-3-2-4-6-10/h2-7H2,1H3,(H,11,12).
What are the key properties of 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid?
2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid has a molecular weight of 264.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid is sourced from PubChem (CID 10683056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).