S-but-3-en-2-yl 2,2-dimethylbutanethioate

C10H18OS — CID 18731095

IUPACS-but-3-en-2-yl 2,2-dimethylbutanethioate
SMILESC=CC(C)SC(=O)C(C)(C)CC
InChIInChI=1S/C10H18OS/c1-6-8(3)12-9(11)10(4,5)7-2/h6,8H,1,7H2,2-5H3
InChIKeySBPYZQOCDMMOHB-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.26
Rot. Bonds4

About S-but-3-en-2-yl 2,2-dimethylbutanethioate

S-but-3-en-2-yl 2,2-dimethylbutanethioate (PubChem CID 18731095) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-but-3-en-2-yl 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-but-3-en-2-yl 2,2-dimethylbutanethioate
PubChem CID18731095
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-but-3-en-2-yl 2,2-dimethylbutanethioate
SMILESC=CC(C)SC(=O)C(C)(C)CC
InChIInChI=1S/C10H18OS/c1-6-8(3)12-9(11)10(4,5)7-2/h6,8H,1,7H2,2-5H3
InChIKeySBPYZQOCDMMOHB-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-
CID 143494
S-tert-butyl pent-4-enethioate
CID 318927
4,4-dimethyl-3H-thiopyran-2-one
CID 18690618
S-ethyl 2-methylpent-4-enethioate
CID 19076146
S-butyl 2-methylpent-4-enethioate
CID 19076151
S-butyl 2-methylbut-3-enethioate
CID 19076167
S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate
CID 20686214
3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one
CID 58215483
S-prop-2-enyl 2-methylbutanethioate
CID 87203332
S-prop-2-enyl (2S)-2-methylbutanethioate
CID 87203335
S-prop-2-enyl (2R)-2-methylbutanethioate
CID 87203455
S-butyl 2-ethylpent-4-enethioate
CID 88199218

Frequently Asked Questions

What is the IUPAC name of S-but-3-en-2-yl 2,2-dimethylbutanethioate?
The IUPAC name of S-but-3-en-2-yl 2,2-dimethylbutanethioate (CID 18731095) is S-but-3-en-2-yl 2,2-dimethylbutanethioate.
What is the SMILES notation for S-but-3-en-2-yl 2,2-dimethylbutanethioate?
The canonical SMILES for S-but-3-en-2-yl 2,2-dimethylbutanethioate is C=CC(C)SC(=O)C(C)(C)CC.
What is the InChIKey of S-but-3-en-2-yl 2,2-dimethylbutanethioate?
The InChIKey is SBPYZQOCDMMOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-6-8(3)12-9(11)10(4,5)7-2/h6,8H,1,7H2,2-5H3.
What are the key properties of S-but-3-en-2-yl 2,2-dimethylbutanethioate?
S-but-3-en-2-yl 2,2-dimethylbutanethioate has a molecular weight of 186.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-but-3-en-2-yl 2,2-dimethylbutanethioate is sourced from PubChem (CID 18731095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).