2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol

C13H23NO3S — CID 166828833

IUPAC2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol
SMILESCOC1=CC=C(CSC(C)(C)C(N)C(O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-13(2,11(14)12(15)16)18-8-9-4-6-10(17-3)7-5-9/h4,6,11-12,15-16H,5,7-8,14H2,1-3H3
InChIKeyQMYPORYDQNFNRL-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol

2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol (PubChem CID 166828833) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol.

Molecular Properties

Compound Name2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol
PubChem CID166828833
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol
SMILESCOC1=CC=C(CSC(C)(C)C(N)C(O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-13(2,11(14)12(15)16)18-8-9-4-6-10(17-3)7-5-9/h4,6,11-12,15-16H,5,7-8,14H2,1-3H3
InChIKeyQMYPORYDQNFNRL-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol?
The IUPAC name of 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol (CID 166828833) is 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol.
What is the SMILES notation for 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol?
The canonical SMILES for 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol is COC1=CC=C(CSC(C)(C)C(N)C(O)O)CC1.
What is the InChIKey of 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol?
The InChIKey is QMYPORYDQNFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-13(2,11(14)12(15)16)18-8-9-4-6-10(17-3)7-5-9/h4,6,11-12,15-16H,5,7-8,14H2,1-3H3.
What are the key properties of 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol?
2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol has a molecular weight of 273.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol is sourced from PubChem (CID 166828833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).