[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol

C13H25NO2S2 — CID 114083834

IUPAC[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol
SMILESO=S1(=O)CCCN(CC2(CS)CCCCC2)CC1
InChIInChI=1S/C13H25NO2S2/c15-18(16)9-4-7-14(8-10-18)11-13(12-17)5-2-1-3-6-13/h17H,1-12H2
InChIKeyVFJJMEKEJAMCKF-UHFFFAOYSA-N
MW291.48 g/mol
LogP1.99
Rot. Bonds3

About [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol

[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol (PubChem CID 114083834) has the molecular formula C13H25NO2S2 and a molecular weight of 291.48 g/mol. Its IUPAC name is [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol
PubChem CID114083834
Molecular FormulaC13H25NO2S2
Molecular Weight291.48 g/mol
Exact Mass291.13
IUPAC Name[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol
SMILESO=S1(=O)CCCN(CC2(CS)CCCCC2)CC1
InChIInChI=1S/C13H25NO2S2/c15-18(16)9-4-7-14(8-10-18)11-13(12-17)5-2-1-3-6-13/h17H,1-12H2
InChIKeyVFJJMEKEJAMCKF-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(azetidin-1-ylmethyl)cyclopentyl]methanethiol
CID 130548652
1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclobutan-1-ol
CID 127456788
4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol
CID 107408990
1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
CID 106674387
1-[1-[[1-(sulfanylmethyl)cycloheptyl]methyl]piperidin-4-yl]ethanol
CID 106839754
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
CID 115562971
[1-(azepan-1-ylmethyl)cyclohexyl]methanol
CID 62270892
[1-[(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)methyl]cyclobutyl]methanethiol
CID 112752133
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
[1-(pyrrolidin-1-ylmethyl)cyclopentyl]methanamine
CID 62261664
[1-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopentyl]methanethiol
CID 102746571
2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 104844472

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol?
The IUPAC name of [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol (CID 114083834) is [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol.
What is the SMILES notation for [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol?
The canonical SMILES for [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol is O=S1(=O)CCCN(CC2(CS)CCCCC2)CC1.
What is the InChIKey of [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol?
The InChIKey is VFJJMEKEJAMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2/c15-18(16)9-4-7-14(8-10-18)11-13(12-17)5-2-1-3-6-13/h17H,1-12H2.
What are the key properties of [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol?
[1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol has a molecular weight of 291.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclohexyl]methanethiol is sourced from PubChem (CID 114083834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).