3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol

C10H21NO3S2 — CID 107459905

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
SMILESCC1(C)CCN(S(=O)(=O)CCCO)CCS1
InChIInChI=1S/C10H21NO3S2/c1-10(2)4-5-11(6-8-15-10)16(13,14)9-3-7-12/h12H,3-9H2,1-2H3
InChIKeyWZVXGGILEPGRJU-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.92
Rot. Bonds4

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol (PubChem CID 107459905) has the molecular formula C10H21NO3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
PubChem CID107459905
Molecular FormulaC10H21NO3S2
Molecular Weight267.42 g/mol
Exact Mass267.10
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
SMILESCC1(C)CCN(S(=O)(=O)CCCO)CCS1
InChIInChI=1S/C10H21NO3S2/c1-10(2)4-5-11(6-8-15-10)16(13,14)9-3-7-12/h12H,3-9H2,1-2H3
InChIKeyWZVXGGILEPGRJU-UHFFFAOYSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
2,2-dimethyl-4-propylsulfonylthiomorpholine
CID 115683071
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
CID 107460025
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
CID 107452671
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
3-(4,4-dimethylpiperidin-1-yl)sulfonylpropan-1-amine
CID 62936725

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol (CID 107459905) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol is CC1(C)CCN(S(=O)(=O)CCCO)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
The InChIKey is WZVXGGILEPGRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S2/c1-10(2)4-5-11(6-8-15-10)16(13,14)9-3-7-12/h12H,3-9H2,1-2H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol has a molecular weight of 267.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol is sourced from PubChem (CID 107459905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).