2,6,6-trimethylcyclohex-2-ene-1-carbothioate

C10H15OS- — CID 19867145

IUPAC2,6,6-trimethylcyclohex-2-ene-1-carbothioate
SMILESCC1=CCCC(C)(C)C1C(=O)[S-]
InChIInChI=1S/C10H16OS/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1
InChIKeyKRWUPPNCFJEDQT-UHFFFAOYSA-M
MW183.30 g/mol
LogP2.44
Rot. Bonds1

About 2,6,6-trimethylcyclohex-2-ene-1-carbothioate

2,6,6-trimethylcyclohex-2-ene-1-carbothioate (PubChem CID 19867145) has the molecular formula C10H15OS- and a molecular weight of 183.30 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohex-2-ene-1-carbothioate.

Molecular Properties

Compound Name2,6,6-trimethylcyclohex-2-ene-1-carbothioate
PubChem CID19867145
Molecular FormulaC10H15OS-
Molecular Weight183.30 g/mol
Exact Mass183.08
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbothioate
SMILESCC1=CCCC(C)(C)C1C(=O)[S-]
InChIInChI=1S/C10H16OS/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1
InChIKeyKRWUPPNCFJEDQT-UHFFFAOYSA-M
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.44
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
CID 4289432
3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
CID 52997829
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 141222182
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
CID 142252434
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbothioate?
The IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbothioate (CID 19867145) is 2,6,6-trimethylcyclohex-2-ene-1-carbothioate.
What is the SMILES notation for 2,6,6-trimethylcyclohex-2-ene-1-carbothioate?
The canonical SMILES for 2,6,6-trimethylcyclohex-2-ene-1-carbothioate is CC1=CCCC(C)(C)C1C(=O)[S-].
What is the InChIKey of 2,6,6-trimethylcyclohex-2-ene-1-carbothioate?
The InChIKey is KRWUPPNCFJEDQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16OS/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2,6,6-trimethylcyclohex-2-ene-1-carbothioate?
2,6,6-trimethylcyclohex-2-ene-1-carbothioate has a molecular weight of 183.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcyclohex-2-ene-1-carbothioate is sourced from PubChem (CID 19867145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).