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

C16H25NOS — CID 107271988

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol
SMILESCC1(C)CCN(CC(C)(O)c2ccccc2)CCS1
InChIInChI=1S/C16H25NOS/c1-15(2)9-10-17(11-12-19-15)13-16(3,18)14-7-5-4-6-8-14/h4-8,18H,9-13H2,1-3H3
InChIKeyDNNDNFMDQUXJDF-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.11
Rot. Bonds3

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

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol (PubChem CID 107271988) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol
PubChem CID107271988
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol
SMILESCC1(C)CCN(CC(C)(O)c2ccccc2)CCS1
InChIInChI=1S/C16H25NOS/c1-15(2)9-10-17(11-12-19-15)13-16(3,18)14-7-5-4-6-8-14/h4-8,18H,9-13H2,1-3H3
InChIKeyDNNDNFMDQUXJDF-UHFFFAOYSA-N
XLogP3.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol (CID 107271988) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol is CC1(C)CCN(CC(C)(O)c2ccccc2)CCS1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol?
The InChIKey is DNNDNFMDQUXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2)9-10-17(11-12-19-15)13-16(3,18)14-7-5-4-6-8-14/h4-8,18H,9-13H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol has a molecular weight of 279.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 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)-2-phenylpropan-2-ol is sourced from PubChem (CID 107271988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).