2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane

C18H45NS2 — CID 163268435

IUPAC2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane
SMILESCC.CCCCCCCC(C)C.CCS.CN(C)CCS
InChIInChI=1S/C10H22.C4H11NS.C2H6S.C2H6/c1-4-5-6-7-8-9-10(2)3;1-5(2)3-4-6;1-2-3;1-2/h10H,4-9H2,1-3H3;6H,3-4H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyXPRHNTMKSLUSRO-UHFFFAOYSA-N
MW339.70 g/mol
LogP6.44
Rot. Bonds8

About 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane

2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane (PubChem CID 163268435) has the molecular formula C18H45NS2 and a molecular weight of 339.70 g/mol. Its IUPAC name is 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane.

Molecular Properties

Compound Name2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane
PubChem CID163268435
Molecular FormulaC18H45NS2
Molecular Weight339.70 g/mol
Exact Mass339.30
IUPAC Name2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane
SMILESCC.CCCCCCCC(C)C.CCS.CN(C)CCS
InChIInChI=1S/C10H22.C4H11NS.C2H6S.C2H6/c1-4-5-6-7-8-9-10(2)3;1-5(2)3-4-6;1-2-3;1-2/h10H,4-9H2,1-3H3;6H,3-4H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyXPRHNTMKSLUSRO-UHFFFAOYSA-N
XLogP6.44
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane?
The IUPAC name of 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane (CID 163268435) is 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane.
What is the SMILES notation for 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane?
The canonical SMILES for 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane is CC.CCCCCCCC(C)C.CCS.CN(C)CCS.
What is the InChIKey of 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane?
The InChIKey is XPRHNTMKSLUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C4H11NS.C2H6S.C2H6/c1-4-5-6-7-8-9-10(2)3;1-5(2)3-4-6;1-2-3;1-2/h10H,4-9H2,1-3H3;6H,3-4H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane?
2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane has a molecular weight of 339.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanethiol;ethane;ethanethiol;2-methylnonane is sourced from PubChem (CID 163268435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).