5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol

C20H43NOS2 — CID 126707640

IUPAC5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol
SMILESCON(C(C)C)C(C)(C)CC(C)(C)CSCC(C)(C)CC(C)(C)S
InChIInChI=1S/C20H43NOS2/c1-16(2)21(22-11)19(7,8)12-17(3,4)14-24-15-18(5,6)13-20(9,10)23/h16,23H,12-15H2,1-11H3
InChIKeyIKROHVHLJDQOSB-UHFFFAOYSA-N
MW377.70 g/mol
LogP6.31
Rot. Bonds11

About 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol

5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol (PubChem CID 126707640) has the molecular formula C20H43NOS2 and a molecular weight of 377.70 g/mol. Its IUPAC name is 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol.

Molecular Properties

Compound Name5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol
PubChem CID126707640
Molecular FormulaC20H43NOS2
Molecular Weight377.70 g/mol
Exact Mass377.28
IUPAC Name5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol
SMILESCON(C(C)C)C(C)(C)CC(C)(C)CSCC(C)(C)CC(C)(C)S
InChIInChI=1S/C20H43NOS2/c1-16(2)21(22-11)19(7,8)12-17(3,4)14-24-15-18(5,6)13-20(9,10)23/h16,23H,12-15H2,1-11H3
InChIKeyIKROHVHLJDQOSB-UHFFFAOYSA-N
XLogP6.31
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol?
The IUPAC name of 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol (CID 126707640) is 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol.
What is the SMILES notation for 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol?
The canonical SMILES for 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol is CON(C(C)C)C(C)(C)CC(C)(C)CSCC(C)(C)CC(C)(C)S.
What is the InChIKey of 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol?
The InChIKey is IKROHVHLJDQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NOS2/c1-16(2)21(22-11)19(7,8)12-17(3,4)14-24-15-18(5,6)13-20(9,10)23/h16,23H,12-15H2,1-11H3.
What are the key properties of 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol?
5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol has a molecular weight of 377.70 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methoxy(propan-2-yl)amino]-2,2,4-trimethylpentyl]sulfanyl-2,4,4-trimethylpentane-2-thiol is sourced from PubChem (CID 126707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).