butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate

C16H20ClO4S- — CID 21466968

IUPACbutane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate
SMILESCCCC.O=C([O-])CC1(C(=O)O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C12H11ClO4S.C4H10/c13-7-1-2-9-8(5-7)12(11(16)17,3-4-18-9)6-10(14)15;1-3-4-2/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17);3-4H2,1-2H3/p-1
InChIKeyHVOQHESVQNQPMF-UHFFFAOYSA-M
MW343.85 g/mol
LogP3.10
Rot. Bonds4

About butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate

butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate (PubChem CID 21466968) has the molecular formula C16H20ClO4S- and a molecular weight of 343.85 g/mol. Its IUPAC name is butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate.

Molecular Properties

Compound Namebutane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate
PubChem CID21466968
Molecular FormulaC16H20ClO4S-
Molecular Weight343.85 g/mol
Exact Mass343.08
IUPAC Namebutane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate
SMILESCCCC.O=C([O-])CC1(C(=O)O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C12H11ClO4S.C4H10/c13-7-1-2-9-8(5-7)12(11(16)17,3-4-18-9)6-10(14)15;1-3-4-2/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17);3-4H2,1-2H3/p-1
InChIKeyHVOQHESVQNQPMF-UHFFFAOYSA-M
XLogP3.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate?
The IUPAC name of butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate (CID 21466968) is butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate.
What is the SMILES notation for butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate?
The canonical SMILES for butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate is CCCC.O=C([O-])CC1(C(=O)O)CCSc2ccc(Cl)cc21.
What is the InChIKey of butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate?
The InChIKey is HVOQHESVQNQPMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClO4S.C4H10/c13-7-1-2-9-8(5-7)12(11(16)17,3-4-18-9)6-10(14)15;1-3-4-2/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17);3-4H2,1-2H3/p-1.
What are the key properties of butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate?
butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate has a molecular weight of 343.85 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate is sourced from PubChem (CID 21466968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).