cyclohex-2-en-1-ylmethanethiol

C7H12S — CID 57143466

IUPACcyclohex-2-en-1-ylmethanethiol
SMILESSCC1C=CCCC1
InChIInChI=1S/C7H12S/c8-6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2
InChIKeyYZLQZWYVPRASIK-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.27
Rot. Bonds1

About cyclohex-2-en-1-ylmethanethiol

cyclohex-2-en-1-ylmethanethiol (PubChem CID 57143466) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is cyclohex-2-en-1-ylmethanethiol.

Molecular Properties

Compound Namecyclohex-2-en-1-ylmethanethiol
PubChem CID57143466
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Namecyclohex-2-en-1-ylmethanethiol
SMILESSCC1C=CCCC1
InChIInChI=1S/C7H12S/c8-6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2
InChIKeyYZLQZWYVPRASIK-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.27
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

3-Cyclohexene-1-methanethiol
CID 12299207
3-(b-Mercaptoethyl)cyclohexene
CID 14172617
Cyclohex-2-en-1-thiol
CID 21916868
Mercapto cyclohex-4-ene
CID 53767965
3-Vinyl-1,2-dithiocyclohex-4-ene
CID 129724298
3-Vinyl-1,2-dithiocyclohex-5-ene
CID 129847992
(4-Fluorocyclohex-3-en-1-yl)methanethiol
CID 88283383
(2-Fluorocyclohex-3-en-1-yl)methanethiol
CID 88283761
4-(Trifluoromethyl)cyclohex-2-ene-1-thiol
CID 174722706
(1S)-cyclohex-2-ene-1-thiol
CID 11116028
3-(Cyclohex-2-en-1-yl)propane-1-thiol
CID 12396317
(1R,4S)-cyclohex-2-ene-1,4-dithiol
CID 15164592

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-ylmethanethiol?
The IUPAC name of cyclohex-2-en-1-ylmethanethiol (CID 57143466) is cyclohex-2-en-1-ylmethanethiol.
What is the SMILES notation for cyclohex-2-en-1-ylmethanethiol?
The canonical SMILES for cyclohex-2-en-1-ylmethanethiol is SCC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-ylmethanethiol?
The InChIKey is YZLQZWYVPRASIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c8-6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2.
What are the key properties of cyclohex-2-en-1-ylmethanethiol?
cyclohex-2-en-1-ylmethanethiol has a molecular weight of 128.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-ylmethanethiol is sourced from PubChem (CID 57143466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).