4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane

C11H22ClNO2S2 — CID 107458005

IUPAC4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC(CCl)CS(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22ClNO2S2/c1-10(8-12)9-17(14,15)13-5-4-11(2,3)16-7-6-13/h10H,4-9H2,1-3H3
InChIKeyDINVPUYXBOGBKY-UHFFFAOYSA-N
MW299.89 g/mol
LogP2.41
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane

4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458005) has the molecular formula C11H22ClNO2S2 and a molecular weight of 299.89 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
PubChem CID107458005
Molecular FormulaC11H22ClNO2S2
Molecular Weight299.89 g/mol
Exact Mass299.08
IUPAC Name4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC(CCl)CS(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22ClNO2S2/c1-10(8-12)9-17(14,15)13-5-4-11(2,3)16-7-6-13/h10H,4-9H2,1-3H3
InChIKeyDINVPUYXBOGBKY-UHFFFAOYSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
4-(3-chloro-2-methylpropyl)sulfonylmorpholine
CID 79579785
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039
1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107858942
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 79585388
3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 79585443
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane (CID 107458005) is 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane is CC(CCl)CS(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane?
The InChIKey is DINVPUYXBOGBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2S2/c1-10(8-12)9-17(14,15)13-5-4-11(2,3)16-7-6-13/h10H,4-9H2,1-3H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane?
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane has a molecular weight of 299.89 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).