2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol

C9H21NS2 — CID 130246819

IUPAC2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol
SMILESCCC(C)N(SCCS)C(C)C
InChIInChI=1S/C9H21NS2/c1-5-9(4)10(8(2)3)12-7-6-11/h8-9,11H,5-7H2,1-4H3
InChIKeyHHADCQUADNLAHG-UHFFFAOYSA-N
MW207.41 g/mol
LogP3.07
Rot. Bonds6

About 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol

2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol (PubChem CID 130246819) has the molecular formula C9H21NS2 and a molecular weight of 207.41 g/mol. Its IUPAC name is 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol.

Molecular Properties

Compound Name2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol
PubChem CID130246819
Molecular FormulaC9H21NS2
Molecular Weight207.41 g/mol
Exact Mass207.11
IUPAC Name2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol
SMILESCCC(C)N(SCCS)C(C)C
InChIInChI=1S/C9H21NS2/c1-5-9(4)10(8(2)3)12-7-6-11/h8-9,11H,5-7H2,1-4H3
InChIKeyHHADCQUADNLAHG-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[butan-2-yl(methyl)amino]sulfanylethylsulfanyl]-N-methylbutan-2-amine
CID 130249112
N-butan-2-yl-N-[1-[di(butan-2-yl)amino]sulfanylethylsulfanyl]butan-2-amine
CID 130248140
2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
CID 142079258
3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol
CID 175321027
N-methyl-N-methylsulfanylbutan-2-amine
CID 123569080
[propan-2-yl(propyl)amino]sulfanylmethanethiol
CID 130246845
5-ethyl-2-methylheptane-1-thiol
CID 89234473
[butan-2-yl(propyl)amino]methanethiol
CID 142982154
2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
CID 129044926
[butan-2-yl(propan-2-yl)amino]azanide
CID 163691256
N-ethyl-N-propan-2-ylbutan-2-amine
CID 20659804
2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
CID 107766506

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol?
The IUPAC name of 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol (CID 130246819) is 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol.
What is the SMILES notation for 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol?
The canonical SMILES for 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol is CCC(C)N(SCCS)C(C)C.
What is the InChIKey of 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol?
The InChIKey is HHADCQUADNLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS2/c1-5-9(4)10(8(2)3)12-7-6-11/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol?
2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol has a molecular weight of 207.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol is sourced from PubChem (CID 130246819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).