S-cyclopentyl dec-2-enethioate

C15H26OS — CID 76513085

IUPACS-cyclopentyl dec-2-enethioate
SMILESCCCCCCCC=CC(=O)SC1CCCC1
InChIInChI=1S/C15H26OS/c1-2-3-4-5-6-7-8-13-15(16)17-14-11-9-10-12-14/h8,13-14H,2-7,9-12H2,1H3
InChIKeyQYOZKZGRPVAWGU-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.11
Rot. Bonds8

About S-cyclopentyl dec-2-enethioate

S-cyclopentyl dec-2-enethioate (PubChem CID 76513085) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is S-cyclopentyl dec-2-enethioate.

Molecular Properties

Compound NameS-cyclopentyl dec-2-enethioate
PubChem CID76513085
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC NameS-cyclopentyl dec-2-enethioate
SMILESCCCCCCCC=CC(=O)SC1CCCC1
InChIInChI=1S/C15H26OS/c1-2-3-4-5-6-7-8-13-15(16)17-14-11-9-10-12-14/h8,13-14H,2-7,9-12H2,1H3
InChIKeyQYOZKZGRPVAWGU-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyclohexylnon-2-en-1-one
CID 101268204
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
azanium dec-2-enoate
CID 162335967
undec-2-enoic acid
CID 519180
non-2-enoyl fluoride
CID 85320706
neodymium(3+);tris(oct-2-enoate)
CID 158634826
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697

Frequently Asked Questions

What is the IUPAC name of S-cyclopentyl dec-2-enethioate?
The IUPAC name of S-cyclopentyl dec-2-enethioate (CID 76513085) is S-cyclopentyl dec-2-enethioate.
What is the SMILES notation for S-cyclopentyl dec-2-enethioate?
The canonical SMILES for S-cyclopentyl dec-2-enethioate is CCCCCCCC=CC(=O)SC1CCCC1.
What is the InChIKey of S-cyclopentyl dec-2-enethioate?
The InChIKey is QYOZKZGRPVAWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-2-3-4-5-6-7-8-13-15(16)17-14-11-9-10-12-14/h8,13-14H,2-7,9-12H2,1H3.
What are the key properties of S-cyclopentyl dec-2-enethioate?
S-cyclopentyl dec-2-enethioate has a molecular weight of 254.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopentyl dec-2-enethioate is sourced from PubChem (CID 76513085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).