cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C12H16O3S — CID 53748730

IUPACcis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1([C@@H]([C@H]1C(=O)OC)C=C2CCSC2=O)C
InChIInChI=1S/C12H16O3S/c1-12(2)8(9(12)10(13)15-3)6-7-4-5-16-11(7)14/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyCZQKHTALDWDNSM-BDAKNGLRSA-N
MW240.32 g/mol
LogP2.00
Rot. Bonds3

About cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 53748730) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID53748730
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namecis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC1([C@@H]([C@H]1C(=O)OC)C=C2CCSC2=O)C
InChIInChI=1S/C12H16O3S/c1-12(2)8(9(12)10(13)15-3)6-7-4-5-16-11(7)14/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyCZQKHTALDWDNSM-BDAKNGLRSA-N
XLogP2.00
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity370

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 53748730) is cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC1([C@@H]([C@H]1C(=O)OC)C=C2CCSC2=O)C.
What is the InChIKey of cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is CZQKHTALDWDNSM-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2)8(9(12)10(13)15-3)6-7-4-5-16-11(7)14/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 53748730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).