[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol

C11H22N2O3S — CID 54981501

IUPAC[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol
SMILESO=S1(=O)CCC(CO)(N2CCCNCC2)CC1
InChIInChI=1S/C11H22N2O3S/c14-10-11(2-8-17(15,16)9-3-11)13-6-1-4-12-5-7-13/h12,14H,1-10H2
InChIKeyLIVPPEAJQPFEPH-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.78
Rot. Bonds2

About [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol

[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol (PubChem CID 54981501) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol.

Molecular Properties

Compound Name[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol
PubChem CID54981501
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol
SMILESO=S1(=O)CCC(CO)(N2CCCNCC2)CC1
InChIInChI=1S/C11H22N2O3S/c14-10-11(2-8-17(15,16)9-3-11)13-6-1-4-12-5-7-13/h12,14H,1-10H2
InChIKeyLIVPPEAJQPFEPH-UHFFFAOYSA-N
XLogP-0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol?
The IUPAC name of [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol (CID 54981501) is [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol.
What is the SMILES notation for [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol?
The canonical SMILES for [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol is O=S1(=O)CCC(CO)(N2CCCNCC2)CC1.
What is the InChIKey of [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol?
The InChIKey is LIVPPEAJQPFEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c14-10-11(2-8-17(15,16)9-3-11)13-6-1-4-12-5-7-13/h12,14H,1-10H2.
What are the key properties of [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol?
[4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol has a molecular weight of 262.37 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-diazepan-1-yl)-1,1-dioxothian-4-yl]methanol is sourced from PubChem (CID 54981501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).