3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one

C15H17ClO3S2 — CID 14955843

IUPAC3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one
SMILESCC(C)(C)C(CCl)SC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17ClO3S2/c1-15(2,3)13(8-16)20-11-9-21(18,19)12-7-5-4-6-10(12)14(11)17/h4-7,9,13H,8H2,1-3H3
InChIKeyVKCNVNBWRLJROW-UHFFFAOYSA-N
MW344.89 g/mol
LogP3.88
Rot. Bonds3

About 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one

3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one (PubChem CID 14955843) has the molecular formula C15H17ClO3S2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one
PubChem CID14955843
Molecular FormulaC15H17ClO3S2
Molecular Weight344.89 g/mol
Exact Mass344.03
IUPAC Name3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one
SMILESCC(C)(C)C(CCl)SC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17ClO3S2/c1-15(2,3)13(8-16)20-11-9-21(18,19)12-7-5-4-6-10(12)14(11)17/h4-7,9,13H,8H2,1-3H3
InChIKeyVKCNVNBWRLJROW-UHFFFAOYSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one (CID 14955843) is 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one is CC(C)(C)C(CCl)SC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one?
The InChIKey is VKCNVNBWRLJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S2/c1-15(2,3)13(8-16)20-11-9-21(18,19)12-7-5-4-6-10(12)14(11)17/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one?
3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one has a molecular weight of 344.89 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 14955843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).