4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde

C8H14S2 — CID 155402401

IUPAC4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde
SMILESS=CC1CCC(CS)CC1
InChIInChI=1S/C8H14S2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2
InChIKeySYTZALSAUMAJPE-UHFFFAOYSA-N
MW174.33 g/mol
LogP2.72
Rot. Bonds2

About 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde

4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde (PubChem CID 155402401) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde.

Molecular Properties

Compound Name4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde
PubChem CID155402401
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde
SMILESS=CC1CCC(CS)CC1
InChIInChI=1S/C8H14S2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2
InChIKeySYTZALSAUMAJPE-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclononylmethanethiol
CID 88545398
[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol
CID 140828539
4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde
CID 170133526
(4-cyclohexylcycloheptyl)methanethiol
CID 154979305
1-ethyl-4-[2-(4-ethylcyclohexyl)ethenyl]cyclohexane
CID 140739356
acetic acid;cyclohexylmethanethiol
CID 57346586
(3-aminocyclobutyl)methanethiol;hydrochloride
CID 155977958
4-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 523023
1-ethyl-4-[(E)-prop-1-enyl]cyclohexane
CID 59981886
thian-3-ylmethanethiol
CID 83678909
ethane;4-ethylcyclohexane-1-carbaldehyde
CID 145257925
1-(2-bromoethenyl)-4-ethylcyclohexane
CID 173341809

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde?
The IUPAC name of 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde (CID 155402401) is 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde.
What is the SMILES notation for 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde?
The canonical SMILES for 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde is S=CC1CCC(CS)CC1.
What is the InChIKey of 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde?
The InChIKey is SYTZALSAUMAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2.
What are the key properties of 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde?
4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde has a molecular weight of 174.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)cyclohexane-1-carbothialdehyde is sourced from PubChem (CID 155402401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).