10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid

C20H30O4S2 — CID 18795791

IUPAC10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
SMILESO=C(O)CCCCCCCCCSc1ccccc1SCCCC(=O)O
InChIInChI=1S/C20H30O4S2/c21-19(22)13-6-4-2-1-3-5-9-15-25-17-11-7-8-12-18(17)26-16-10-14-20(23)24/h7-8,11-12H,1-6,9-10,13-16H2,(H,21,22)(H,23,24)
InChIKeyJTLRUMXONCRHAY-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.94
Rot. Bonds16

About 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid

10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid (PubChem CID 18795791) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid.

Molecular Properties

Compound Name10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
PubChem CID18795791
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Name10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
SMILESO=C(O)CCCCCCCCCSc1ccccc1SCCCC(=O)O
InChIInChI=1S/C20H30O4S2/c21-19(22)13-6-4-2-1-3-5-9-15-25-17-11-7-8-12-18(17)26-16-10-14-20(23)24/h7-8,11-12H,1-6,9-10,13-16H2,(H,21,22)(H,23,24)
InChIKeyJTLRUMXONCRHAY-UHFFFAOYSA-N
XLogP5.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
11-phenylsulfanylundecanoic acid
CID 4109674
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
CID 19046720
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426

Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid?
The IUPAC name of 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid (CID 18795791) is 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid.
What is the SMILES notation for 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid?
The canonical SMILES for 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid is O=C(O)CCCCCCCCCSc1ccccc1SCCCC(=O)O.
What is the InChIKey of 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid?
The InChIKey is JTLRUMXONCRHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S2/c21-19(22)13-6-4-2-1-3-5-9-15-25-17-11-7-8-12-18(17)26-16-10-14-20(23)24/h7-8,11-12H,1-6,9-10,13-16H2,(H,21,22)(H,23,24).
What are the key properties of 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid?
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid has a molecular weight of 398.59 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid is sourced from PubChem (CID 18795791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).