S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate

C14H22OS — CID 91053037

IUPACS-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate
SMILESCC(=CC1CCCC1)C(=O)SC1CCCC1
InChIInChI=1S/C14H22OS/c1-11(10-12-6-2-3-7-12)14(15)16-13-8-4-5-9-13/h10,12-13H,2-9H2,1H3
InChIKeyXPRZGBANMNOEHE-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.33
Rot. Bonds3

About S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate

S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate (PubChem CID 91053037) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate
PubChem CID91053037
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC NameS-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate
SMILESCC(=CC1CCCC1)C(=O)SC1CCCC1
InChIInChI=1S/C14H22OS/c1-11(10-12-6-2-3-7-12)14(15)16-13-8-4-5-9-13/h10,12-13H,2-9H2,1H3
InChIKeyXPRZGBANMNOEHE-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate?
The IUPAC name of S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate (CID 91053037) is S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate.
What is the SMILES notation for S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate?
The canonical SMILES for S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate is CC(=CC1CCCC1)C(=O)SC1CCCC1.
What is the InChIKey of S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate?
The InChIKey is XPRZGBANMNOEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-11(10-12-6-2-3-7-12)14(15)16-13-8-4-5-9-13/h10,12-13H,2-9H2,1H3.
What are the key properties of S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate?
S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate has a molecular weight of 238.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate is sourced from PubChem (CID 91053037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).