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

C11H23NOS — CID 66453476

IUPAC3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCC(O)C(C)(C)CN1CCCSCC1
InChIInChI=1S/C11H23NOS/c1-10(13)11(2,3)9-12-5-4-7-14-8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyPPUCGUPBAIGFQD-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.83
Rot. Bonds3

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

3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol (PubChem CID 66453476) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
PubChem CID66453476
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCC(O)C(C)(C)CN1CCCSCC1
InChIInChI=1S/C11H23NOS/c1-10(13)11(2,3)9-12-5-4-7-14-8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyPPUCGUPBAIGFQD-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol (CID 66453476) is 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol is CC(O)C(C)(C)CN1CCCSCC1.
What is the InChIKey of 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The InChIKey is PPUCGUPBAIGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(13)11(2,3)9-12-5-4-7-14-8-6-12/h10,13H,4-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol has a molecular weight of 217.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol is sourced from PubChem (CID 66453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).