4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane

C12H18ClNO2S3 — CID 107459952

IUPAC4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)c2ccsc2CCl)CCS1
InChIInChI=1S/C12H18ClNO2S3/c1-12(2)4-5-14(6-8-18-12)19(15,16)11-3-7-17-10(11)9-13/h3,7H,4-6,8-9H2,1-2H3
InChIKeyNPPRUEMQTIQLPS-UHFFFAOYSA-N
MW339.94 g/mol
LogP3.39
Rot. Bonds3

About 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane

4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane (PubChem CID 107459952) has the molecular formula C12H18ClNO2S3 and a molecular weight of 339.94 g/mol. Its IUPAC name is 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
PubChem CID107459952
Molecular FormulaC12H18ClNO2S3
Molecular Weight339.94 g/mol
Exact Mass339.02
IUPAC Name4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)c2ccsc2CCl)CCS1
InChIInChI=1S/C12H18ClNO2S3/c1-12(2)4-5-14(6-8-18-12)19(15,16)11-3-7-17-10(11)9-13/h3,7H,4-6,8-9H2,1-2H3
InChIKeyNPPRUEMQTIQLPS-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.94
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane
CID 29022148
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine
CID 102969021
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane (CID 107459952) is 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(S(=O)(=O)c2ccsc2CCl)CCS1.
What is the InChIKey of 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The InChIKey is NPPRUEMQTIQLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S3/c1-12(2)4-5-14(6-8-18-12)19(15,16)11-3-7-17-10(11)9-13/h3,7H,4-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane has a molecular weight of 339.94 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).