2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol

C10H21NOS — CID 79360816

IUPAC2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCC(C)(O)CCN1CCCSCC1
InChIInChI=1S/C10H21NOS/c1-10(2,12)4-6-11-5-3-8-13-9-7-11/h12H,3-9H2,1-2H3
InChIKeyLTCBXMIARXHWLG-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.59
Rot. Bonds3

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

2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol (PubChem CID 79360816) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
PubChem CID79360816
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCC(C)(O)CCN1CCCSCC1
InChIInChI=1S/C10H21NOS/c1-10(2,12)4-6-11-5-3-8-13-9-7-11/h12H,3-9H2,1-2H3
InChIKeyLTCBXMIARXHWLG-UHFFFAOYSA-N
XLogP1.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The IUPAC name of 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol (CID 79360816) is 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The canonical SMILES for 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol is CC(C)(O)CCN1CCCSCC1.
What is the InChIKey of 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
The InChIKey is LTCBXMIARXHWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-10(2,12)4-6-11-5-3-8-13-9-7-11/h12H,3-9H2,1-2H3.
What are the key properties of 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol?
2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol has a molecular weight of 203.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol is sourced from PubChem (CID 79360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).