[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

C16H16ClNO2S — CID 143864076

IUPAC[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCc1cccc(Cl)c1SN1c2ccccc2OCC1CO
InChIInChI=1S/C16H16ClNO2S/c1-11-5-4-6-13(17)16(11)21-18-12(9-19)10-20-15-8-3-2-7-14(15)18/h2-8,12,19H,9-10H2,1H3
InChIKeyLJTBCONQQNZTAW-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.92
Rot. Bonds3

About [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 143864076) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID143864076
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCc1cccc(Cl)c1SN1c2ccccc2OCC1CO
InChIInChI=1S/C16H16ClNO2S/c1-11-5-4-6-13(17)16(11)21-18-12(9-19)10-20-15-8-3-2-7-14(15)18/h2-8,12,19H,9-10H2,1H3
InChIKeyLJTBCONQQNZTAW-UHFFFAOYSA-N
XLogP3.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 141130960
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 143873757
[4-(2-chlorophenyl)morpholin-3-yl]methanol
CID 117009212
2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 3555446
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol
CID 79028441
1-[(3R)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 11209324
1-chloro-3-methyl-2-methylsulfanylbenzene;propane
CID 144523197
4-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007471
(4S)-4-(hydroxymethyl)-3-[(4-methylnaphthalen-1-yl)methyl]-1,3-oxazolidin-2-one
CID 97274733
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
2-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)ethanamine
CID 84620761

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 143864076) is [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is Cc1cccc(Cl)c1SN1c2ccccc2OCC1CO.
What is the InChIKey of [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is LJTBCONQQNZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-11-5-4-6-13(17)16(11)21-18-12(9-19)10-20-15-8-3-2-7-14(15)18/h2-8,12,19H,9-10H2,1H3.
What are the key properties of [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 321.83 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-methylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 143864076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).