(2-amino-5-methylphenyl)-(thian-3-yl)methanol

C13H19NOS — CID 105499567

IUPAC(2-amino-5-methylphenyl)-(thian-3-yl)methanol
SMILESCc1ccc(N)c(C(O)C2CCCSC2)c1
InChIInChI=1S/C13H19NOS/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8,14H2,1H3
InChIKeyNGDRLABIYQILCB-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds2

About (2-amino-5-methylphenyl)-(thian-3-yl)methanol

(2-amino-5-methylphenyl)-(thian-3-yl)methanol (PubChem CID 105499567) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (2-amino-5-methylphenyl)-(thian-3-yl)methanol.

Molecular Properties

Compound Name(2-amino-5-methylphenyl)-(thian-3-yl)methanol
PubChem CID105499567
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(2-amino-5-methylphenyl)-(thian-3-yl)methanol
SMILESCc1ccc(N)c(C(O)C2CCCSC2)c1
InChIInChI=1S/C13H19NOS/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8,14H2,1H3
InChIKeyNGDRLABIYQILCB-UHFFFAOYSA-N
XLogP2.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[amino(cyclopropyl)methyl]-4-methylaniline
CID 55282362
thiolan-3-yl-(2,4,5-trimethylphenyl)methanol
CID 105103601
(2-amino-3-fluorophenyl)-(thiolan-3-yl)methanol
CID 105484688
[4-(aminomethyl)phenyl]-(thian-3-yl)methanol
CID 115042232
cycloheptyl-(2,4-dimethylphenyl)methanol
CID 55199424
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
cyclobutyl-(2-fluoro-4-methylphenyl)methanol
CID 115837888
(2-bromo-5-methylphenyl)-cyclopropylmethanol
CID 115810293
(2-amino-4-methylphenyl)-(1-methylpiperidin-4-yl)methanol
CID 105494977
(2-bromo-4-methylphenyl)-cycloheptylmethanol
CID 82928098
cyclohexyl-(2-fluoro-4-methylphenyl)methanol
CID 115802084

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methylphenyl)-(thian-3-yl)methanol?
The IUPAC name of (2-amino-5-methylphenyl)-(thian-3-yl)methanol (CID 105499567) is (2-amino-5-methylphenyl)-(thian-3-yl)methanol.
What is the SMILES notation for (2-amino-5-methylphenyl)-(thian-3-yl)methanol?
The canonical SMILES for (2-amino-5-methylphenyl)-(thian-3-yl)methanol is Cc1ccc(N)c(C(O)C2CCCSC2)c1.
What is the InChIKey of (2-amino-5-methylphenyl)-(thian-3-yl)methanol?
The InChIKey is NGDRLABIYQILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-4-5-12(14)11(7-9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8,14H2,1H3.
What are the key properties of (2-amino-5-methylphenyl)-(thian-3-yl)methanol?
(2-amino-5-methylphenyl)-(thian-3-yl)methanol has a molecular weight of 237.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methylphenyl)-(thian-3-yl)methanol is sourced from PubChem (CID 105499567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).