1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde

C15H27NOS — CID 107459312

IUPAC1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC1(C)CCN(CC2(C=O)CCCCC2)CCS1
InChIInChI=1S/C15H27NOS/c1-14(2)8-9-16(10-11-18-14)12-15(13-17)6-4-3-5-7-15/h13H,3-12H2,1-2H3
InChIKeyOUYFYAXSUFMDFY-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.35
Rot. Bonds3

About 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde

1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 107459312) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID107459312
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC1(C)CCN(CC2(C=O)CCCCC2)CCS1
InChIInChI=1S/C15H27NOS/c1-14(2)8-9-16(10-11-18-14)12-15(13-17)6-4-3-5-7-15/h13H,3-12H2,1-2H3
InChIKeyOUYFYAXSUFMDFY-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexan-1-ol
CID 107271986
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430
1-(pyrrolidin-1-ylmethyl)cyclobutane-1-carbaldehyde
CID 143181443
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887
1-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 62276780
1-[(4-propylpiperazin-1-yl)methyl]cyclopentane-1-carbaldehyde
CID 62278265
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
CID 107456174
1-[(4-methoxypiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 62276005
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine
CID 107456168
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
CID 107456216

Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde (CID 107459312) is 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde is CC1(C)CCN(CC2(C=O)CCCCC2)CCS1.
What is the InChIKey of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is OUYFYAXSUFMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-14(2)8-9-16(10-11-18-14)12-15(13-17)6-4-3-5-7-15/h13H,3-12H2,1-2H3.
What are the key properties of 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde?
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 269.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 107459312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).