3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol

C18H29NOS — CID 107459467

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol
SMILESCC1(C)CCN(CC(C)(C)C(O)c2ccccc2)CCS1
InChIInChI=1S/C18H29NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9,16,20H,10-14H2,1-4H3
InChIKeyOQEGFRVCVWDTNL-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.96
Rot. Bonds4

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol (PubChem CID 107459467) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol
PubChem CID107459467
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol
SMILESCC1(C)CCN(CC(C)(C)C(O)c2ccccc2)CCS1
InChIInChI=1S/C18H29NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9,16,20H,10-14H2,1-4H3
InChIKeyOQEGFRVCVWDTNL-UHFFFAOYSA-N
XLogP3.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol
CID 107271988
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 107459278
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 63194001
3-(2,2-dimethylpyrrolidin-1-yl)-2,2-dimethyl-1-phenylpropan-1-ol
CID 63218416
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
CID 107455022
3-[3-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 64581191
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922
1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-2-ol
CID 62931095
3-[3-(2-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 107229032
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-1-phenylpropan-1-ol
CID 102967520
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylacetohydrazide
CID 107458803

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol (CID 107459467) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol is CC1(C)CCN(CC(C)(C)C(O)c2ccccc2)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol?
The InChIKey is OQEGFRVCVWDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9,16,20H,10-14H2,1-4H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol has a molecular weight of 307.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-ol is sourced from PubChem (CID 107459467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).