2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol

C11H25NS — CID 163517551

IUPAC2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol
SMILESCC(C)NCC(C(C)C)C(C)CS
InChIInChI=1S/C11H25NS/c1-8(2)11(10(5)7-13)6-12-9(3)4/h8-13H,6-7H2,1-5H3
InChIKeyDIAPVPWGWKMMCN-UHFFFAOYSA-N
MW203.39 g/mol
LogP2.82
Rot. Bonds6

About 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol

2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol (PubChem CID 163517551) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol
PubChem CID163517551
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Name2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol
SMILESCC(C)NCC(C(C)C)C(C)CS
InChIInChI=1S/C11H25NS/c1-8(2)11(10(5)7-13)6-12-9(3)4/h8-13H,6-7H2,1-5H3
InChIKeyDIAPVPWGWKMMCN-UHFFFAOYSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol?
The IUPAC name of 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol (CID 163517551) is 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol.
What is the SMILES notation for 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol?
The canonical SMILES for 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol is CC(C)NCC(C(C)C)C(C)CS.
What is the InChIKey of 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol?
The InChIKey is DIAPVPWGWKMMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NS/c1-8(2)11(10(5)7-13)6-12-9(3)4/h8-13H,6-7H2,1-5H3.
What are the key properties of 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol?
2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol has a molecular weight of 203.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[(propan-2-ylamino)methyl]pentane-1-thiol is sourced from PubChem (CID 163517551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).