(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid

C11H7ClOS2 — CID 22595124

IUPAC(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid
SMILESO=C(S)Sc1c(Cl)ccc2ccccc12
InChIInChI=1S/C11H7ClOS2/c12-9-6-5-7-3-1-2-4-8(7)10(9)15-11(13)14/h1-6H,(H,13,14)
InChIKeyPIMCALIAZLHXBO-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.64
Rot. Bonds1

About (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid

(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid (PubChem CID 22595124) has the molecular formula C11H7ClOS2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid.

Molecular Properties

Compound Name(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid
PubChem CID22595124
Molecular FormulaC11H7ClOS2
Molecular Weight254.76 g/mol
Exact Mass253.96
IUPAC Name(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid
SMILESO=C(S)Sc1c(Cl)ccc2ccccc12
InChIInChI=1S/C11H7ClOS2/c12-9-6-5-7-3-1-2-4-8(7)10(9)15-11(13)14/h1-6H,(H,13,14)
InChIKeyPIMCALIAZLHXBO-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid?
The IUPAC name of (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid (CID 22595124) is (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid.
What is the SMILES notation for (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid?
The canonical SMILES for (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid is O=C(S)Sc1c(Cl)ccc2ccccc12.
What is the InChIKey of (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid?
The InChIKey is PIMCALIAZLHXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClOS2/c12-9-6-5-7-3-1-2-4-8(7)10(9)15-11(13)14/h1-6H,(H,13,14).
What are the key properties of (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid?
(2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid has a molecular weight of 254.76 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloronaphthalen-1-yl)sulfanylmethanethioic S-acid is sourced from PubChem (CID 22595124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).