[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol

C7H16N2OS — CID 91077489

IUPAC[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol
SMILESCC1(CO)CN(CS)CCN1
InChIInChI=1S/C7H16N2OS/c1-7(5-10)4-9(6-11)3-2-8-7/h8,10-11H,2-6H2,1H3
InChIKeySRMURLSUXSWQID-UHFFFAOYSA-N
MW176.28 g/mol
LogP-0.47
Rot. Bonds2

About [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol

[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol (PubChem CID 91077489) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol
PubChem CID91077489
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol
SMILESCC1(CO)CN(CS)CCN1
InChIInChI=1S/C7H16N2OS/c1-7(5-10)4-9(6-11)3-2-8-7/h8,10-11H,2-6H2,1H3
InChIKeySRMURLSUXSWQID-UHFFFAOYSA-N
XLogP-0.47
TPSA35.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol?
The IUPAC name of [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol (CID 91077489) is [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol.
What is the SMILES notation for [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol?
The canonical SMILES for [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol is CC1(CO)CN(CS)CCN1.
What is the InChIKey of [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol?
The InChIKey is SRMURLSUXSWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-7(5-10)4-9(6-11)3-2-8-7/h8,10-11H,2-6H2,1H3.
What are the key properties of [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol?
[2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol has a molecular weight of 176.28 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(sulfanylmethyl)piperazin-2-yl]methanol is sourced from PubChem (CID 91077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).