[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol

C10H18S — CID 3085622

IUPAC[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
SMILESCC1=CCCC(C)(C)[C@H]1CS
InChIInChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9,11H,4,6-7H2,1-3H3/t9-/m0/s1
InChIKeyAVZCLGHLTWUBHI-VIFPVBQESA-N
MW170.32 g/mol
LogP3.30
Rot. Bonds1

About [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol

[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol (PubChem CID 3085622) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol.

Molecular Properties

Compound Name[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
PubChem CID3085622
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
SMILESCC1=CCCC(C)(C)[C@H]1CS
InChIInChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9,11H,4,6-7H2,1-3H3/t9-/m0/s1
InChIKeyAVZCLGHLTWUBHI-VIFPVBQESA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
6-butyl-1,5,5-trimethylcyclohexene
CID 15402298
3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
CID 57060435
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
CID 71323427
(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-ol
CID 23424854
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
(E)-4-ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-2-ene-1,4-diol
CID 6366429
N-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)methanimine
CID 143323976
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol?
The IUPAC name of [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol (CID 3085622) is [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol.
What is the SMILES notation for [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol?
The canonical SMILES for [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol is CC1=CCCC(C)(C)[C@H]1CS.
What is the InChIKey of [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol?
The InChIKey is AVZCLGHLTWUBHI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18S/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9,11H,4,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol?
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol has a molecular weight of 170.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol is sourced from PubChem (CID 3085622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).