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

C11H23NOS — CID 107272000

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H23NOS/c1-4-10(13)9-12-6-5-11(2,3)14-8-7-12/h10,13H,4-9H2,1-3H3
InChIKeyIPJYEIYXOZRZNC-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.97
Rot. Bonds3

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

1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol (PubChem CID 107272000) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol
PubChem CID107272000
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H23NOS/c1-4-10(13)9-12-6-5-11(2,3)14-8-7-12/h10,13H,4-9H2,1-3H3
InChIKeyIPJYEIYXOZRZNC-UHFFFAOYSA-N
XLogP1.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.97
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)butan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol (CID 107272000) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol is CCC(O)CN1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol?
The InChIKey is IPJYEIYXOZRZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-10(13)9-12-6-5-11(2,3)14-8-7-12/h10,13H,4-9H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-ol has a molecular weight of 217.38 g/mol, XLogP of 1.97, 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)butan-2-ol is sourced from PubChem (CID 107272000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).