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

C12H25NOS — CID 107271922

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NOS/c1-11(2,14)5-7-13-8-6-12(3,4)15-10-9-13/h14H,5-10H2,1-4H3
InChIKeyPWJAZQLQAYEXPK-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.36
Rot. Bonds3

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

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (PubChem CID 107271922) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
PubChem CID107271922
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NOS/c1-11(2,14)5-7-13-8-6-12(3,4)15-10-9-13/h14H,5-10H2,1-4H3
InChIKeyPWJAZQLQAYEXPK-UHFFFAOYSA-N
XLogP2.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (CID 107271922) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is CC(C)(O)CCN1CCSC(C)(C)CC1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The InChIKey is PWJAZQLQAYEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,14)5-7-13-8-6-12(3,4)15-10-9-13/h14H,5-10H2,1-4H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 107271922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).