[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol

C12H17NO3S — CID 62121729

IUPAC[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H17NO3S/c1-10-8-11(9-14)2-3-12(10)13-4-6-17(15,16)7-5-13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyOTPAQCRKWDPEAG-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.72
Rot. Bonds2

About [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol

[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol (PubChem CID 62121729) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
PubChem CID62121729
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H17NO3S/c1-10-8-11(9-14)2-3-12(10)13-4-6-17(15,16)7-5-13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyOTPAQCRKWDPEAG-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol?
The IUPAC name of [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol (CID 62121729) is [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol.
What is the SMILES notation for [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol?
The canonical SMILES for [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol is Cc1cc(CO)ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol?
The InChIKey is OTPAQCRKWDPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10-8-11(9-14)2-3-12(10)13-4-6-17(15,16)7-5-13/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol?
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol has a molecular weight of 255.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol is sourced from PubChem (CID 62121729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).